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Home Structure JACOBINE

Structure of JACOBINE (C18H25NO6)

Identification of JACOBINE Chemical Compound

2D chemical structure image of JACOBINE
Chemical Formula C18H25NO6
Molecular Weight 351.3942 g/mol
IUPAC Name (1'R,2S,3R,6'R,7'R,17'R)-7'-hydroxy-3,6',7'-trimethyl-2',9'-dioxa-14'-azaspiro[oxirane-2,4'-tricyclo[9.5.1.0^{14,17}]heptadecan]-11'-ene-3',8'-dione
SMILES String CC2CC1(OC1C)C(=O)OC3CCN4CC=C(COC(=O)C2(C)O)C34
InChI InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
InChIKey IAPHXJRHXBQDQJ-YLFNNMARSA-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 JACOBINE molecule contains a total of 53 bond(s) There are 28 non-H bond(s), 3 multiple bond(s), 3 double bond(s), 1 three-membered ring(s), 2 five-membered ring(s), 1 eight-membered ring(s), 1 twelve-membered ring(s), 2 ester(s) (aliphatic), 1 tertiary amine(s) (aliphatic), 1 hydroxyl group(s), 1 tertiary alcohol(s), 1 ether(s) (aliphatic), 1 Oxirane(s) and 1 Pyrrolidine(s).
Images of the chemical structure of JACOBINE are given below:

2D chemical structure image of JACOBINE
2-dimensional (2D) chemical structure image of JACOBINE
3D chemical structure image of JACOBINE
3-dimensional (3D) chemical structure image of JACOBINE

The 2D chemical structure image of JACOBINE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of JACOBINE 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 JACOBINE 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 JACOBINE.


An Interactive 3-dimensional (3D) Visualization of JACOBINE

For a better understanding of the chemical structure, an interactive 3D visualization of JACOBINE is provided here.

The JACOBINE 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 JACOBINE 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 JACOBINE 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 a image file.





More Properties of JACOBINE

For physicochemical, thermodynamic, and other property data & information, the followings are available from “ChemRTP”, a real-time chemical predictor based on an advanced QSPR:


Additional Information for Identifying JACOBINE Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of JACOBINE

    The SMILES string of JACOBINE is CC2CC1(OC1C)C(=O)OC3CCN4CC=C(COC(=O)C2(C)O)C34, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the JACOBINE.

  • Structure Data File (SDF/MOL File) of JACOBINE

    The structure data file (SDF/MOL File) of JACOBINE is available for download in the SDF page of JACOBINE, which provides the information about the atoms, bonds, connectivity and coordinates of JACOBINE. The JACOBINE structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of JACOBINE

    The molecular formula of JACOBINE is available in chemical formula page of JACOBINE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • Molecular weight of JACOBINE

    The molecular weight of JACOBINE is available in molecular weight page of JACOBINE, 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.

  • Other names (synonyms) or registry numbers of JACOBINE

    The JACOBINE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of JACOBINE including the various registry numbers, if available:

    • 6870-67-3
    • JACOBINE

Additional Outstanding Products

JACOBINE Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of JACOBINE?
C18H25NO6
How many atoms and what are the elements included the JACOBINE molecule?
50 atom(s) - 25 Hydrogen atom(s), 18 Carbon atom(s), 1 Nitrogen atom(s) and 6 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the JACOBINE structure?
53 bond(s) - 28 non-H bond(s), 3 multiple bond(s), 3 double bond(s), 1 three-membered ring(s), 2 five-membered ring(s), 1 eight-membered ring(s), 1 twelve-membered ring(s), 2 ester(s) (aliphatic), 1 tertiary amine(s) (aliphatic), 1 hydroxyl group(s), 1 tertiary alcohol(s), 1 ether(s) (aliphatic), 1 Oxirane(s) and 1 Pyrrolidine(s)
What’s the JACOBINE’s molecular weight?
351.3942 g/mol
What’s the SMILES code of JACOBINE?
CC2CC1(OC1C)C(=O)OC3CCN4CC=C(COC(=O)C2(C)O)C34
What’s the InChI string of JACOBINE?
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
What’s the InChIKey code of JACOBINE?
IAPHXJRHXBQDQJ-YLFNNMARSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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