(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H50O2 — CID 134452063

IUPAC(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H50O2/c1-7-29(31)17-15-21-20(18-29)9-10-23-22(21)14-16-28(6)24(11-12-25(23)28)19(2)8-13-26(30)27(3,4)5/h9,19,21-26,30-31H,7-8,10-18H2,1-6H3/t19-,21+,22-,23-,24-,25+,26+,28-,29+/m1/s1
InChIKeyXYQSCKDGCYJDRM-XSTGQICMSA-N
MW430.72 g/mol
LogP7.14
Rot. Bonds5

About (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134452063) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134452063
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H50O2/c1-7-29(31)17-15-21-20(18-29)9-10-23-22(21)14-16-28(6)24(11-12-25(23)28)19(2)8-13-26(30)27(3,4)5/h9,19,21-26,30-31H,7-8,10-18H2,1-6H3/t19-,21+,22-,23-,24-,25+,26+,28-,29+/m1/s1
InChIKeyXYQSCKDGCYJDRM-XSTGQICMSA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 149311307
(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452096
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,6R)-6-hydroxyoctan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452043
(3S)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170252562
(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509667
(3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170251580
(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452009
methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
CID 134452026
(3S,8R,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxy-7-methyloctan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166880207
(3S,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163496647
lithium;carbanide;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;oxolane
CID 163476770
(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-13-methyl-17-[(2R,6S)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163605336

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134452063) is (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)C)CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XYQSCKDGCYJDRM-XSTGQICMSA-N. The full InChI is InChI=1S/C29H50O2/c1-7-29(31)17-15-21-20(18-29)9-10-23-22(21)14-16-28(6)24(11-12-25(23)28)19(2)8-13-26(30)27(3,4)5/h9,19,21-26,30-31H,7-8,10-18H2,1-6H3/t19-,21+,22-,23-,24-,25+,26+,28-,29+/m1/s1.
What are the key properties of (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 430.72 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134452063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).