Formula of Anagestone (C22H34O2)
Identification of Anagestone Chemical Compound
Chemical Formula | C22H34O2 |
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Molecular Weight | 330.50416 g/mol |
IUPAC Name | 1-[(1S,2R,8S,10R,11S,14R,15S)-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]ethan-1-one |
SMILES String | CC3CC1C(CCC2(C)C1CCC2(O)C(C)=O)C4(C)CCCC=C34 |
InChI | InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1 |
InChIKey | GAIHSQSRHYQICG-DACBVQKSSA-N |
Chemical Formula Description
The Anagestone molecule contains a total of 58 atom(s). There are 34 Hydrogen atom(s), 22 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Anagestone can therefore be written as:
C22H34O2
The chemical formula of Anagestone 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Anagestone Molecule
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Structure Data File (SDF/MOL File) of Anagestone
The structure data file (SDF/MOL File) of Anagestone is available for download in the SDF page of Anagestone providing the information about the atoms, bonds, connectivity and coordinates of Anagestone, which is not completely available in the chemical formula representation. The Anagestone structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Anagestone
The chemical structure image of Anagestone is available in chemical structure page of Anagestone, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Anagestone and the chemical bonds that hold the atoms together.
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Molecular weight of Anagestone
The molecular weight of Anagestone is available in molecular weight page of Anagestone, 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 Anagestone.
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InChI (IUPAC International Chemical Identifier) information of Anagestone
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Anagestone is:
InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1
It can provide a standard way to encode the molecular information of Anagestone 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 Anagestone is:
InChIKey=GAIHSQSRHYQICG-DACBVQKSSA-N
The InChIKey may allow easier web searches for Anagestone, but it needs to be linked to the full InChI to get back to the original structure of the Anagestone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Anagestone
The Anagestone compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Anagestone including the registry numbers is given below, if available:
- 1-[(6S,8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
- 1-[(1S,2R,8S,10R,11S,14R,15S)-14-HYDROXY-2,8,15-TRIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-6-EN-14-YL]ETHAN-1-ONE
- Pregn-4-en-20-one, 17-hydroxy-6alpha-methyl-
- 17-Hydroxy-6alpha-methylpregn-4-en-20-one
- S8FB38IU3G
- 17-Hydroxy-6alpha-methyl-4-pregnen-20-on
- 6a-methyl-4-pregnen-17a-ol-20-one
- Anagestona [INN-Spanish]
- Anagestonum [INN-Latin]
- Anagestone [INN]
- Anagestonum
- Anagestona
- 2740-52-5
- Anagestone
Anagestone Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Anagestone? |
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C22H34O2 |
How many atoms and what are they in the Anagestone structure? |
58 atom(s) - 34 Hydrogen atom(s), 22 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what are they in the Anagestone structure? |
61 bond(s) - 27 non-H bond(s), 2 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 ketone(s) (aliphatic), 1 hydroxyl group(s), and 1 tertiary alcohol(s) |
What’s the molecular weight of Anagestone? |
330.50416 g/mol |
What’s the SMILES string of Anagestone? |
CC3CC1C(CCC2(C)C1CCC2(O)C(C)=O)C4(C)CCCC=C34 |
What’s the InChI of Anagestone? |
InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1 |
What’s the InChIKey of Anagestone? |
GAIHSQSRHYQICG-DACBVQKSSA-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).