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

C31H52O2 — CID 135212163

IUPAC(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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)CCCC5CCOCC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H52O2/c1-5-31(32)18-17-29(3)24(21-31)9-10-25-27-12-11-26(30(27,4)16-13-28(25)29)22(2)7-6-8-23-14-19-33-20-15-23/h9,22-23,25-28,32H,5-8,10-21H2,1-4H3/t22-,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChIKeyXHMURPABIPZISE-XNDNHOBKSA-N
MW456.76 g/mol
LogP7.94
Rot. Bonds6

About (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 135212163) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID135212163
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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)CCCC5CCOCC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H52O2/c1-5-31(32)18-17-29(3)24(21-31)9-10-25-27-12-11-26(30(27,4)16-13-28(25)29)22(2)7-6-8-23-14-19-33-20-15-23/h9,22-23,25-28,32H,5-8,10-21H2,1-4H3/t22-,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChIKeyXHMURPABIPZISE-XNDNHOBKSA-N
XLogP7.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.94
H-Bond Donors ≤ 51
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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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

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
(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
(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)-3-ethyl-17-[(2R)-6-(4-hydroxybutoxy)hexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146233879
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
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (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]hexanoate;oxolane
CID 158761084
(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
(4R)-4-[(3S,9S,10R,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]-N-methoxy-N-methylpentanamide
CID 145230776
(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
2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-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]acetic acid
CID 57015485
2-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-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]acetic acid
CID 118498411

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 135212163) is (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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)CCCC5CCOCC5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is XHMURPABIPZISE-XNDNHOBKSA-N. The full InChI is InChI=1S/C31H52O2/c1-5-31(32)18-17-29(3)24(21-31)9-10-25-27-12-11-26(30(27,4)16-13-28(25)29)22(2)7-6-8-23-14-19-33-20-15-23/h9,22-23,25-28,32H,5-8,10-21H2,1-4H3/t22-,25+,26-,27+,28+,29+,30-,31+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 456.76 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 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-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 135212163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).