(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C32H47FO2 — CID 134451904

IUPAC(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](O)c5cccc(F)c5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H47FO2/c1-5-32(35)18-17-30(3)23(20-32)10-11-25-27-13-12-26(31(27,4)16-15-28(25)30)21(2)9-14-29(34)22-7-6-8-24(33)19-22/h6-8,10,19,21,25-29,34-35H,5,9,11-18,20H2,1-4H3/t21-,25+,26-,27+,28+,29-,30+,31-,32+/m1/s1
InChIKeyIBDSQQOZDICYSE-NBPZMBJASA-N
MW482.72 g/mol
LogP8.00
Rot. Bonds6

About (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451904) has the molecular formula C32H47FO2 and a molecular weight of 482.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-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,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134451904
Molecular FormulaC32H47FO2
Molecular Weight482.72 g/mol
Exact Mass482.36
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](O)c5cccc(F)c5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H47FO2/c1-5-32(35)18-17-30(3)23(20-32)10-11-25-27-13-12-26(31(27,4)16-15-28(25)30)21(2)9-14-29(34)22-7-6-8-24(33)19-22/h6-8,10,19,21,25-29,34-35H,5,9,11-18,20H2,1-4H3/t21-,25+,26-,27+,28+,29-,30+,31-,32+/m1/s1
InChIKeyIBDSQQOZDICYSE-NBPZMBJASA-N
XLogP8.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 58.00
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,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-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

3-ethyl-10,13-dimethyl-17-(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 123158715
(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
(5R)-5-[(3S,8S,9S,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]hexan-2-one
CID 170100403
ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
CID 145230552
(3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166789716
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455004
(4R)-4-[(3S,8S,9S,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]-1-pyridin-2-ylpentan-1-one
CID 162495506
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-(3-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
CID 175288776
(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99572671
(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,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,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-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)-5-hydroxy-5-(oxan-4-yl)pentan-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,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-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-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;sulfane
CID 163865395

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-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,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 134451904) is (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-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,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-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,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](O)c5cccc(F)c5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is IBDSQQOZDICYSE-NBPZMBJASA-N. The full InChI is InChI=1S/C32H47FO2/c1-5-32(35)18-17-30(3)23(20-32)10-11-25-27-13-12-26(31(27,4)16-15-28(25)30)21(2)9-14-29(34)22-7-6-8-24(33)19-22/h6-8,10,19,21,25-29,34-35H,5,9,11-18,20H2,1-4H3/t21-,25+,26-,27+,28+,29-,30+,31-,32+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 482.72 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-(3-fluorophenyl)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).