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

C32H54O2 — CID 158955124

IUPAC(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]1C=C2C[C@@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC4(O)CCC(C)(C)CC4)CC[C@H]3[C@H]12
InChIInChI=1S/C32H54O2/c1-21-18-23-20-29(5,33)14-15-30(23,6)26-10-11-31(7)24(8-9-25(31)27(21)26)22(2)19-32(34)16-12-28(3,4)13-17-32/h18,21-22,24-27,33-34H,8-17,19-20H2,1-7H3/t21-,22-,24-,25+,26+,27+,29+,30+,31-/m1/s1
InChIKeyJLXFYQUTYTXOCN-ICUABRJTSA-N
MW470.78 g/mol
LogP7.92
Rot. Bonds3

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

(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 158955124) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID158955124
Molecular FormulaC32H54O2
Molecular Weight470.78 g/mol
Exact Mass470.41
IUPAC Name(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]1C=C2C[C@@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC4(O)CCC(C)(C)CC4)CC[C@H]3[C@H]12
InChIInChI=1S/C32H54O2/c1-21-18-23-20-29(5,33)14-15-30(23,6)26-10-11-31(7)24(8-9-25(31)27(21)26)22(2)19-32(34)16-12-28(3,4)13-17-32/h18,21-22,24-27,33-34H,8-17,19-20H2,1-7H3/t21-,22-,24-,25+,26+,27+,29+,30+,31-/m1/s1
InChIKeyJLXFYQUTYTXOCN-ICUABRJTSA-N
XLogP7.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-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,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 157388058
(3S,7R,8S,10R,13R,17R)-3,7,10,13-tetramethyl-17-[(2R,5R)-6,6,6-trifluoro-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167027224
(3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 142317945
(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 15231378
(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
(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
18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate
CID 21155389
(3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 149441269
(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
(6R)-6-[(3S,8S,9S,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]-2-methylheptan-2-olate
CID 172574910
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145230631

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 158955124) is (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-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,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@@H]1C=C2C[C@@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC4(O)CCC(C)(C)CC4)CC[C@H]3[C@H]12.
What is the InChIKey of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is JLXFYQUTYTXOCN-ICUABRJTSA-N. The full InChI is InChI=1S/C32H54O2/c1-21-18-23-20-29(5,33)14-15-30(23,6)26-10-11-31(7)24(8-9-25(31)27(21)26)22(2)19-32(34)16-12-28(3,4)13-17-32/h18,21-22,24-27,33-34H,8-17,19-20H2,1-7H3/t21-,22-,24-,25+,26+,27+,29+,30+,31-/m1/s1.
What are the key properties of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 470.78 g/mol, XLogP of 7.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 158955124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).