(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H42O3 — CID 130375246

IUPAC(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42O3/c1-23(2,28)12-4-5-17-7-9-21-20-8-6-18-15-19(27)10-14-25(18,16-26)22(20)11-13-24(17,21)3/h6,17,19-22,26-28H,4-5,7-16H2,1-3H3/t17-,19-,20-,21-,22-,24+,25+/m0/s1
InChIKeyXPYPSNADSGVVAQ-VCOAQTDTSA-N
MW390.61 g/mol
LogP4.84
Rot. Bonds5

About (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 130375246) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID130375246
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42O3/c1-23(2,28)12-4-5-17-7-9-21-20-8-6-18-15-19(27)10-14-25(18,16-26)22(20)11-13-24(17,21)3/h6,17,19-22,26-28H,4-5,7-16H2,1-3H3/t17-,19-,20-,21-,22-,24+,25+/m0/s1
InChIKeyXPYPSNADSGVVAQ-VCOAQTDTSA-N
XLogP4.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180825
(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509526
(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230544
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141089759
ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939522
CID 145398696
CID 145398696
(14S)-17-(3,3-difluoro-4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728818
(13R,17R)-17-(3,3-difluoro-4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728651
(3S,10R,13R,17S)-17-(4-cyclobutylbutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168939525
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 71248212
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 130375246) is (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XPYPSNADSGVVAQ-VCOAQTDTSA-N. The full InChI is InChI=1S/C25H42O3/c1-23(2,28)12-4-5-17-7-9-21-20-8-6-18-15-19(27)10-14-25(18,16-26)22(20)11-13-24(17,21)3/h6,17,19-22,26-28H,4-5,7-16H2,1-3H3/t17-,19-,20-,21-,22-,24+,25+/m0/s1.
What are the key properties of (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 390.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 130375246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).