4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile

C35H53NO — CID 67882842

IUPAC4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(C#N)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H53NO/c1-23(2)7-6-8-24(3)29-15-16-30-27-13-14-31-28(21-25-9-11-26(22-36)12-10-25)33(37)18-20-35(31,5)32(27)17-19-34(29,30)4/h9-12,23-24,27-33,37H,6-8,13-21H2,1-5H3/t24-,27+,28+,29-,30+,31?,32+,33-,34-,35+/m1/s1
InChIKeyCRYONGNUZZYDSZ-SBGLPCBUSA-N
MW503.82 g/mol
LogP8.81
Rot. Bonds7

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

4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile (PubChem CID 67882842) has the molecular formula C35H53NO and a molecular weight of 503.82 g/mol. Its IUPAC name is 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile
PubChem CID67882842
Molecular FormulaC35H53NO
Molecular Weight503.82 g/mol
Exact Mass503.41
IUPAC Name4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(C#N)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H53NO/c1-23(2)7-6-8-24(3)29-15-16-30-27-13-14-31-28(21-25-9-11-26(22-36)12-10-25)33(37)18-20-35(31,5)32(27)17-19-34(29,30)4/h9-12,23-24,27-33,37H,6-8,13-21H2,1-5H3/t24-,27+,28+,29-,30+,31?,32+,33-,34-,35+/m1/s1
InChIKeyCRYONGNUZZYDSZ-SBGLPCBUSA-N
XLogP8.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.82
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile (CID 67882842) is 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(C#N)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile?
The InChIKey is CRYONGNUZZYDSZ-SBGLPCBUSA-N. The full InChI is InChI=1S/C35H53NO/c1-23(2)7-6-8-24(3)29-15-16-30-27-13-14-31-28(21-25-9-11-26(22-36)12-10-25)33(37)18-20-35(31,5)32(27)17-19-34(29,30)4/h9-12,23-24,27-33,37H,6-8,13-21H2,1-5H3/t24-,27+,28+,29-,30+,31?,32+,33-,34-,35+/m1/s1.
What are the key properties of 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile?
4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile has a molecular weight of 503.82 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzonitrile is sourced from PubChem (CID 67882842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).