(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

C19H28O3 — CID 141303112

IUPAC(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1C[C@@H](O)[C@H]1[C@@H]3[C@@H](O)C=C[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H28O3/c1-18-6-4-13-16(17(18)14(21)5-7-18)15(22)10-11-9-12(20)3-8-19(11,13)2/h5,7,11,13-17,21-22H,3-4,6,8-10H2,1-2H3/t11-,13+,14+,15-,16+,17+,18-,19+/m1/s1
InChIKeyLLDWGTWNQHVHBM-LFZZSHRDSA-N
MW304.43 g/mol
LogP2.71
Rot. Bonds

About (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 141303112) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID141303112
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1C[C@@H](O)[C@H]1[C@@H]3[C@@H](O)C=C[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H28O3/c1-18-6-4-13-16(17(18)14(21)5-7-18)15(22)10-11-9-12(20)3-8-19(11,13)2/h5,7,11,13-17,21-22H,3-4,6,8-10H2,1-2H3/t11-,13+,14+,15-,16+,17+,18-,19+/m1/s1
InChIKeyLLDWGTWNQHVHBM-LFZZSHRDSA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123656067
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10292678
(10S,13R)-7-hydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146158529
(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 154113253
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 20848987
(5S,7S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-[(E)-prop-1-enyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146487959
(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
(5R,8R,10S,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145259158
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 24755529

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 141303112) is (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C[C@@H]1C[C@@H](O)[C@H]1[C@@H]3[C@@H](O)C=C[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LLDWGTWNQHVHBM-LFZZSHRDSA-N. The full InChI is InChI=1S/C19H28O3/c1-18-6-4-13-16(17(18)14(21)5-7-18)15(22)10-11-9-12(20)3-8-19(11,13)2/h5,7,11,13-17,21-22H,3-4,6,8-10H2,1-2H3/t11-,13+,14+,15-,16+,17+,18-,19+/m1/s1.
What are the key properties of (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 304.43 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 141303112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).