3-Hydroxylanost-8-ene-7,11-dione

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Basic information

CAS: 5346-40-7
Standard SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
InChIKey: HWKUGNALHCOUQE-OCBIZMEBSA-N
Molecular formula: C30H48O3
Average molar mass: 456.7 g/mol
Monoisotopic mass: 456.36034539

Names & identifiers

Preferred name: 3-Hydroxylanost-8-ene-7,11-dione
IUPAC: (3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione

Names & synonyms

5346-40-7NSC16113-Hydroxylanost-8-ene-7,11-dione3beta-Hydroxylanost-8-ene-7,11-dioneCHEMBL4634534DTXSID10968147NSC-16113.BETA.-HYDROXY-4,14-TRIMETHYL-5.ALPHA.-CHOLEST-8-ENE-7,11-DIONE

Database identifiers

CAS: 5346-40-7
PubChem CID: 219832
DTXSID: DTXSID10968147
ChEMBL: CHEMBL4634534
Nikkaji: J126.666G

Properties

Computed structural properties

XLogP: 7.5
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 33
Formal charge: 0
Complexity: 866

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Compound notes

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