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

C34H60O2 — CID 166953893

IUPAC(3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CC5CCC(C)(C)CC5)[C@@]4(C)CC[C@@]32C)C1
InChIInChI=1S/C34H60O2/c1-8-34(36)20-19-32(6)25(22-34)9-10-28-27-12-11-26(31(27,5)17-18-33(28,32)7)23(2)29(35)21-24-13-15-30(3,4)16-14-24/h23-29,35-36H,8-22H2,1-7H3/t23-,25-,26+,27-,28-,29-,31+,32-,33-,34-/m0/s1
InChIKeyBTZDFEZYNBIDAQ-XYAFARDSSA-N
MW500.85 g/mol
LogP8.78
Rot. Bonds5

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

(3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 166953893) has the molecular formula C34H60O2 and a molecular weight of 500.85 g/mol. Its IUPAC name is (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID166953893
Molecular FormulaC34H60O2
Molecular Weight500.85 g/mol
Exact Mass500.46
IUPAC Name(3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CC5CCC(C)(C)CC5)[C@@]4(C)CC[C@@]32C)C1
InChIInChI=1S/C34H60O2/c1-8-34(36)20-19-32(6)25(22-34)9-10-28-27-12-11-26(31(27,5)17-18-33(28,32)7)23(2)29(35)21-24-13-15-30(3,4)16-14-24/h23-29,35-36H,8-22H2,1-7H3/t23-,25-,26+,27-,28-,29-,31+,32-,33-,34-/m0/s1
InChIKeyBTZDFEZYNBIDAQ-XYAFARDSSA-N
XLogP8.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455041
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-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,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-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,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methanol
CID 163666861
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-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 134455113
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171642816
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-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 167251740
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455095
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 153484245
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3S,4E,6Z)-3-hydroxy-4-methyl-7-(methylideneamino)hepta-4,6-dien-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 167251669
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-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)-3,10,13-trimethyl-17-[(E,2R,3S)-3-methyl-5-phenylpent-4-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 163640147
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-(1-hydroxy-1-pyridin-3-ylpropan-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 175288772

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 166953893) is (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CC5CCC(C)(C)CC5)[C@@]4(C)CC[C@@]32C)C1.
What is the InChIKey of (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is BTZDFEZYNBIDAQ-XYAFARDSSA-N. The full InChI is InChI=1S/C34H60O2/c1-8-34(36)20-19-32(6)25(22-34)9-10-28-27-12-11-26(31(27,5)17-18-33(28,32)7)23(2)29(35)21-24-13-15-30(3,4)16-14-24/h23-29,35-36H,8-22H2,1-7H3/t23-,25-,26+,27-,28-,29-,31+,32-,33-,34-/m0/s1.
What are the key properties of (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 500.85 g/mol, XLogP of 8.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-9,10,13-trimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166953893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).