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

C25H30O4 — CID 70557029

IUPAC(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one
SMILESC[C@]12C(=O)C=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccc1O
InChIInChI=1S/C25H30O4/c1-23-11-9-19-17(8-7-15-13-16(26)14-22(28)24(15,19)2)18(23)10-12-25(23,29)20-5-3-4-6-21(20)27/h3-6,13-14,17-19,26-27,29H,7-12H2,1-2H3/t17-,18-,19-,23-,24-,25+/m0/s1
InChIKeyCZMUJXUSHYCXCN-XSHBKHDUSA-N
MW394.51 g/mol
LogP4.77
Rot. Bonds1

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

(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one (PubChem CID 70557029) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one
PubChem CID70557029
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one
SMILESC[C@]12C(=O)C=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccc1O
InChIInChI=1S/C25H30O4/c1-23-11-9-19-17(8-7-15-13-16(26)14-22(28)24(15,19)2)18(23)10-12-25(23,29)20-5-3-4-6-21(20)27/h3-6,13-14,17-19,26-27,29H,7-12H2,1-2H3/t17-,18-,19-,23-,24-,25+/m0/s1
InChIKeyCZMUJXUSHYCXCN-XSHBKHDUSA-N
XLogP4.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
CID 70235412
(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978
2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 154100632
(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 154292859
N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70558401
[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 68901930
(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57376006
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 18719675

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one (CID 70557029) is (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one is C[C@]12C(=O)C=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccc1O.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one?
The InChIKey is CZMUJXUSHYCXCN-XSHBKHDUSA-N. The full InChI is InChI=1S/C25H30O4/c1-23-11-9-19-17(8-7-15-13-16(26)14-22(28)24(15,19)2)18(23)10-12-25(23,29)20-5-3-4-6-21(20)27/h3-6,13-14,17-19,26-27,29H,7-12H2,1-2H3/t17-,18-,19-,23-,24-,25+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one?
(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one has a molecular weight of 394.51 g/mol, XLogP of 4.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 70557029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).