(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C34H58O2 — CID 163939903

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC1(C)CCC(O)(CC[C@@H](C)[C@H]2C(C)C[C@H]3[C@@H]4CC=C5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C34H58O2/c1-8-30(4)15-19-34(36,20-16-30)14-11-23(2)29-24(3)21-28-26-10-9-25-22-31(5,35)17-18-32(25,6)27(26)12-13-33(28,29)7/h9,23-24,26-29,35-36H,8,10-22H2,1-7H3/t23-,24?,26-,27+,28+,29+,30?,31+,32+,33+,34?/m1/s1
InChIKeyVBTLYVTYORKBJV-FNUKGOJJSA-N
MW498.84 g/mol
LogP8.70
Rot. Bonds5

About (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 163939903) has the molecular formula C34H58O2 and a molecular weight of 498.84 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID163939903
Molecular FormulaC34H58O2
Molecular Weight498.84 g/mol
Exact Mass498.44
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC1(C)CCC(O)(CC[C@@H](C)[C@H]2C(C)C[C@H]3[C@@H]4CC=C5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C34H58O2/c1-8-30(4)15-19-34(36,20-16-30)14-11-23(2)29-24(3)21-28-26-10-9-25-22-31(5,35)17-18-32(25,6)27(26)12-13-33(28,29)7/h9,23-24,26-29,35-36H,8,10-22H2,1-7H3/t23-,24?,26-,27+,28+,29+,30?,31+,32+,33+,34?/m1/s1
InChIKeyVBTLYVTYORKBJV-FNUKGOJJSA-N
XLogP8.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S)-3-[(3R)-3-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 163559668
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclobutyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclobutyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158824054
(3S)-3-[(3R)-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 166170922
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 86303622
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 134451928
(4R)-4-[(3S,8S,9S,13R,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 142332654
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605784
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605763
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166880109
17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 78092197

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 163939903) is (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCC1(C)CCC(O)(CC[C@@H](C)[C@H]2C(C)C[C@H]3[C@@H]4CC=C5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is VBTLYVTYORKBJV-FNUKGOJJSA-N. The full InChI is InChI=1S/C34H58O2/c1-8-30(4)15-19-34(36,20-16-30)14-11-23(2)29-24(3)21-28-26-10-9-25-22-31(5,35)17-18-32(25,6)27(26)12-13-33(28,29)7/h9,23-24,26-29,35-36H,8,10-22H2,1-7H3/t23-,24?,26-,27+,28+,29+,30?,31+,32+,33+,34?/m1/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 498.84 g/mol, XLogP of 8.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-4-(4-ethyl-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-3,10,13,16-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163939903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).