Structure & Deep Data of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin (C180H348O30)
Identification of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin Chemical Compound
| Chemical Formula | C180H348O30 |
|---|---|
| Molecular Weight | 2992.67112 g/mol |
| IUPAC Name | 31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(octyloxy)-5,10,15,20,25,30-hexakis[(octyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane |
| SMILES String | CCCCCCCCOCC1OC2OC7C(COCCCCCCCC)OC(OC6C(COCCCCCCCC)OC(OC5C(COCCCCCCCC)OC(OC4C(COCCCCCCCC)OC(OC3C(COCCCCCC)OC(OC1C(OCCCCCCCC)C2OCCCCCCCC)C(OCCCCCCCC)C3OCCCCCCCC)C(OCCCCCCCC)C4OCCCCCCCC)C(OCCCCCCCC)C5OCCCCCCCC)C(OCCCCCCCC)C6OCCCCCCCC)C(OCCCCCCCC)C7OCCCCCCCC |
| InChI | InChI=1S/C180H348O30/c1-19-37-55-73-91-109-127-181-145-151-157-163(187-133-115-97-79-61-43-25-7)169(193-139-121-103-85-67-49-31-13)175(199-151)206-158-152(146-182-128-110-92-74-56-38-20-2)201-177(171(195-141-123-105-87-69-51-33-15)164(158)188-134-116-98-80-62-44-26-8)208-160-154(148-184-130-112-94-76-58-40-22-4)203-179(173(197-143-125-107-89-71-53-35-17)166(160)190-136-118-100-82-64-46-28-10)210-162-156(150-186-132-114-96-78-60-42-24-6)204-180(174(198-144-126-108-90-72-54-36-18)168(162)192-138-120-102-84-66-48-30-12)209-161-155(149-185-131-113-95-77-59-41-23-5)202-178(172(196-142-124-106-88-70-52-34-16)167(161)191-137-119-101-83-65-47-29-11)207-159-153(147-183-129-111-93-75-57-39-21-3)200-176(205-157)170(194-140-122-104-86-68-50-32-14)165(159)189-135-117-99-81-63-45-27-9/h151-180H,19-150H2,1-18H3 |
| InChIKey | RMPVMBYXMRFORE-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin molecule contains a total of 564 bond(s). There are 216 non-H bond(s), 150 rotatable bond(s), 6 six-membered ring(s), and 30 ether(s) (aliphatic). Images of the chemical structure of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin are given below:
The 2D chemical structure image of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin is provided here.
The Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin
The SMILES string of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin is CCCCCCCCOCC1OC2OC7C(COCCCCCCCC)OC(OC6C(COCCCCCCCC)OC(OC5C(COCCCCCCCC)OC(OC4C(COCCCCCCCC)OC(OC3C(COCCCCCC)OC(OC1C(OCCCCCCCC)C2OCCCCCCCC)C(OCCCCCCCC)C3OCCCCCCCC)C(OCCCCCCCC)C4OCCCCCCCC)C(OCCCCCCCC)C5OCCCCCCCC)C(OCCCCCCCC)C6OCCCCCCCC)C(OCCCCCCCC)C7OCCCCCCCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin.
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Structure Data File (SDF/MOL File) of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin
The structure data file (SDF/MOL File) of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin is available for download in the SDF page of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin, which provides the information about the atoms, bonds, connectivity and coordinates of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin. The Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin
The molecular formula of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin is available in chemical formula page of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin
The molecular weight of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin is available in molecular weight page of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin
The Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin including the various registry numbers, if available:
- Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin
Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin? |
|---|
| C180H348O30 |
| How many atoms and what are the elements included the Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin molecule? |
| 558 atom(s) - 348 Hydrogen atom(s), 180 Carbon atom(s), and 30 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin structure? |
| 564 bond(s) - 216 non-H bond(s), 150 rotatable bond(s), 6 six-membered ring(s), and 30 ether(s) (aliphatic) |
| What’s the Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin’s molecular weight? |
| 2992.67112 g/mol |
| What’s the SMILES code of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin? |
| CCCCCCCCOCC1OC2OC7C(COCCCCCCCC)OC(OC6C(COCCCCCCCC)OC(OC5C(COCCCCCCCC)OC(OC4C(COCCCCCCCC)OC(OC3C(COCCCCCC)OC(OC1C(OCCCCCCCC)C2OCCCCCCCC)C(OCCCCCCCC)C3OCCCCCCCC)C(OCCCCCCCC)C4OCCCCCCCC)C(OCCCCCCCC)C5OCCCCCCCC)C(OCCCCCCCC)C6OCCCCCCCC)C(OCCCCCCCC)C7OCCCCCCCC |
| What’s the InChI string of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin? |
| InChI=1S/C180H348O30/c1-19-37-55-73-91-109-127-181-145-151-157-163(187-133-115-97-79-61-43-25-7)169(193-139-121-103-85-67-49-31-13)175(199-151)206-158-152(146-182-128-110-92-74-56-38-20-2)201-177(171(195-141-123-105-87-69-51-33-15)164(158)188-134-116-98-80-62-44-26-8)208-160-154(148-184-130-112-94-76-58-40-22-4)203-179(173(197-143-125-107-89-71-53-35-17)166(160)190-136-118-100-82-64-46-28-10)210-162-156(150-186-132-114-96-78-60-42-24-6)204-180(174(198-144-126-108-90-72-54-36-18)168(162)192-138-120-102-84-66-48-30-12)209-161-155(149-185-131-113-95-77-59-41-23-5)202-178(172(196-142-124-106-88-70-52-34-16)167(161)191-137-119-101-83-65-47-29-11)207-159-153(147-183-129-111-93-75-57-39-21-3)200-176(205-157)170(194-140-122-104-86-68-50-32-14)165(159)189-135-117-99-81-63-45-27-9/h151-180H,19-150H2,1-18H3 |
| What’s the InChIKey code of Hexakis(2,3,6-tri-O-octyl)-alpha-cyclodextrin? |
| RMPVMBYXMRFORE-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).