SDF/Mol File of JACOBINE (C18H25NO6)
Identification of JACOBINE Chemical Compound
Chemical Formula | C18H25NO6 |
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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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of JACOBINE is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of JACOBINE molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying JACOBINE Molecule
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Chemical structure of JACOBINE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of JACOBINE is available in chemical structure page of JACOBINE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of JACOBINE
The chemical formula of JACOBINE is given 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.
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InChI (IUPAC International Chemical Identifier) information of JACOBINE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of JACOBINE is:
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
It can provide a standard way to encode the molecular information of JACOBINE to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of JACOBINE is:
InChIKey=IAPHXJRHXBQDQJ-YLFNNMARSA-N
The InChIKey may allow easier web searches for JACOBINE, but it needs to be linked to the full InChI to get back to the original structure of the JACOBINE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of JACOBINE
The JACOBINE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of JACOBINE including the registry numbers are listed below, if available:
- 6870-67-3
- JACOBINE
JACOBINE Identification Summary Frequently Asked Questions (FAQs)
What’s the JACOBINE formula? |
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C18H25NO6 |
How many atoms and what elements are included in 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 in 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 molar mass? |
351.3942 g/mol |
What’s the SMILES structure of JACOBINE? |
CC2CC1(OC1C)C(=O)OC3CCN4CC=C(COC(=O)C2(C)O)C34 |
What’s the InChI code 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 format of JACOBINE? |
IAPHXJRHXBQDQJ-YLFNNMARSA-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).