(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C19H30O4 — CID 57493600

IUPAC(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)(O)CC1CC(O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H30O4/c1-17-7-8-19(22,23)10-11(17)9-14(20)16-12-3-4-15(21)18(12,2)6-5-13(16)17/h11-14,16,20,22-23H,3-10H2,1-2H3/t11?,12-,13-,14?,16-,17-,18-/m0/s1
InChIKeyONLGWRJMTLMMLZ-FFXMCJHQSA-N
MW322.45 g/mol
LogP2.25
Rot. Bonds

About (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 57493600) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID57493600
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)(O)CC1CC(O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H30O4/c1-17-7-8-19(22,23)10-11(17)9-14(20)16-12-3-4-15(21)18(12,2)6-5-13(16)17/h11-14,16,20,22-23H,3-10H2,1-2H3/t11?,12-,13-,14?,16-,17-,18-/m0/s1
InChIKeyONLGWRJMTLMMLZ-FFXMCJHQSA-N
XLogP2.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 70211070
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
CID 87654039
(7R,8R,9S,10S,13S,14S)-7-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69008524
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(3R,5S,7R,8R,9R,10R,11R,13S,14R)-3-fluoro-7,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028341
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 57493600) is (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC(O)(O)CC1CC(O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ONLGWRJMTLMMLZ-FFXMCJHQSA-N. The full InChI is InChI=1S/C19H30O4/c1-17-7-8-19(22,23)10-11(17)9-14(20)16-12-3-4-15(21)18(12,2)6-5-13(16)17/h11-14,16,20,22-23H,3-10H2,1-2H3/t11?,12-,13-,14?,16-,17-,18-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 322.45 g/mol, XLogP of 2.25, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 57493600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).