3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile

C33H49NO2 — CID 134451885

IUPAC3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile
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(C#N)c5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C33H49NO2/c1-5-33(36)18-17-31(3)25(20-33)10-11-26-28-13-12-27(32(28,4)16-15-29(26)31)22(2)9-14-30(35)24-8-6-7-23(19-24)21-34/h6-8,19,22,25-30,35-36H,5,9-18,20H2,1-4H3/t22-,25?,26+,27-,28+,29+,30+,31+,32-,33+/m1/s1
InChIKeyZLAIYPYDXXYCAV-WENFSVHJSA-N
MW491.76 g/mol
LogP7.81
Rot. Bonds6

About 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile

3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile (PubChem CID 134451885) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile
PubChem CID134451885
Molecular FormulaC33H49NO2
Molecular Weight491.76 g/mol
Exact Mass491.38
IUPAC Name3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile
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(C#N)c5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C33H49NO2/c1-5-33(36)18-17-31(3)25(20-33)10-11-26-28-13-12-27(32(28,4)16-15-29(26)31)22(2)9-14-30(35)24-8-6-7-23(19-24)21-34/h6-8,19,22,25-30,35-36H,5,9-18,20H2,1-4H3/t22-,25?,26+,27-,28+,29+,30+,31+,32-,33+/m1/s1
InChIKeyZLAIYPYDXXYCAV-WENFSVHJSA-N
XLogP7.81
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile with MolForge

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Related Compounds

(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
(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
2-[(5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10137380
(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
(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-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;molecular hydrogen;propane
CID 172574902
(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
(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
magnesium;benzene;(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal;(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(1S,2S)-1-hydroxy-1-phenylpropan-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,13S,14S,17R)-3-ethyl-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;bromide
CID 163847016
3-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792806
(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-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 89434221
(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,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-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 135209405

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile?
The IUPAC name of 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile (CID 134451885) is 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile.
What is the SMILES notation for 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile?
The canonical SMILES for 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile 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(C#N)c5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile?
The InChIKey is ZLAIYPYDXXYCAV-WENFSVHJSA-N. The full InChI is InChI=1S/C33H49NO2/c1-5-33(36)18-17-31(3)25(20-33)10-11-26-28-13-12-27(32(28,4)16-15-29(26)31)22(2)9-14-30(35)24-8-6-7-23(19-24)21-34/h6-8,19,22,25-30,35-36H,5,9-18,20H2,1-4H3/t22-,25?,26+,27-,28+,29+,30+,31+,32-,33+/m1/s1.
What are the key properties of 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile?
3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile has a molecular weight of 491.76 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypentyl]benzonitrile is sourced from PubChem (CID 134451885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).