Formula 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 |
Chemical Formula Description
The JACOBINE molecule contains a total of 50 atom(s). There are 25 Hydrogen atom(s), 18 Carbon atom(s), 1 Nitrogen atom(s), and 6 Oxygen atom(s). A chemical formula of JACOBINE can therefore be written as:
C18H25NO6
The chemical formula of JACOBINE shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying JACOBINE Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of JACOBINE, which is not completely available in the chemical formula representation. The JACOBINE structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of JACOBINE
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 in the chemical formula of JACOBINE 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of JACOBINE.
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InChI (IUPAC International Chemical Identifier) information of JACOBINE
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of JACOBINE including the registry numbers is given below, if available:
- 6870-67-3
- JACOBINE
JACOBINE Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of JACOBINE? |
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C18H25NO6 |
How many atoms and what are they in the JACOBINE structure? |
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 are they 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 molecular weight of JACOBINE? |
351.3942 g/mol |
What’s the SMILES string of JACOBINE? |
CC2CC1(OC1C)C(=O)OC3CCN4CC=C(COC(=O)C2(C)O)C34 |
What’s the InChI 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 of JACOBINE? |
IAPHXJRHXBQDQJ-YLFNNMARSA-N |
803
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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).