(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C29H50O2 — CID 168939492

IUPAC(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CCC2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C29H50O2/c1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)8-13-26(30)19(2)3/h14,19-24,26,30-31H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,24+,26-,27?,28-,29+/m1/s1
InChIKeyRJTHVIZAEVGRJI-JPUYCYSGSA-N
MW430.72 g/mol
LogP7.14
Rot. Bonds6

About (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 168939492) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID168939492
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CCC2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C29H50O2/c1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)8-13-26(30)19(2)3/h14,19-24,26,30-31H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,24+,26-,27?,28-,29+/m1/s1
InChIKeyRJTHVIZAEVGRJI-JPUYCYSGSA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10S,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490480
(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490257
1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile
CID 167490260
(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 167490049
(3R,5S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146522397
ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-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-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-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-ol
CID 159321026
(3S,5S,8S,9S,10S,13R,14R,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490325
(3S,5S,10S,13R,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490344
(3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58320998
[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15725468
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 168939492) is (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CCC2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@H]4[C@@H]3CC[C@H]2C1.
What is the InChIKey of (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is RJTHVIZAEVGRJI-JPUYCYSGSA-N. The full InChI is InChI=1S/C29H50O2/c1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)8-13-26(30)19(2)3/h14,19-24,26,30-31H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,24+,26-,27?,28-,29+/m1/s1.
What are the key properties of (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 430.72 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 168939492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).