Methyl 3,12-bis(acetyloxy)-6-oxochol-7-en-24-oate

HCID 320407

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Basic information

CAS: 64219-22-3
Standard SMILES: COC(=O)CCC(C)C1CCC2C3=CC(=O)C4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C21C
InChIKey: DFHONFBSIXLQBU-UHFFFAOYSA-N
Molecular formula: C29H42O7
Average molar mass: 502.6 g/mol
Monoisotopic mass: 502.29305367

Names & identifiers

Preferred name: Methyl 3,12-bis(acetyloxy)-6-oxochol-7-en-24-oate
IUPAC: methyl 4-(3,12-diacetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

Names & synonyms

NSC26821864219-22-3Methyl 3,12-bis(acetyloxy)-6-oxochol-7-en-24-oateDTXSID20982758NSC-268218methyl 4-(3,12-diacetoxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

Database identifiers

CAS: 64219-22-3
PubChem CID: 320407
DTXSID: DTXSID20982758

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 96 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 9
Heavy atoms: 36
Formal charge: 0
Complexity: 953

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