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

C31H45NO — CID 146659472

IUPAC4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C#N)cc4)CC[C@@H]32)C1
InChIInChI=1S/C31H45NO/c1-4-15-31(33)17-14-25-24(19-31)9-10-27-26(25)13-16-30(3)28(11-12-29(27)30)21(2)18-22-5-7-23(20-32)8-6-22/h5-8,21,24-29,33H,4,9-19H2,1-3H3/t21-,24-,25+,26-,27-,28-,29+,30-,31-/m1/s1
InChIKeyLPEIXGHUIUZRSF-DYEDIUJMSA-N
MW447.71 g/mol
LogP7.54
Rot. Bonds5

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

4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile (PubChem CID 146659472) has the molecular formula C31H45NO and a molecular weight of 447.71 g/mol. Its IUPAC name is 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
PubChem CID146659472
Molecular FormulaC31H45NO
Molecular Weight447.71 g/mol
Exact Mass447.35
IUPAC Name4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C#N)cc4)CC[C@@H]32)C1
InChIInChI=1S/C31H45NO/c1-4-15-31(33)17-14-25-24(19-31)9-10-27-26(25)13-16-30(3)28(11-12-29(27)30)21(2)18-22-5-7-23(20-32)8-6-22/h5-8,21,24-29,33H,4,9-19H2,1-3H3/t21-,24-,25+,26-,27-,28-,29+,30-,31-/m1/s1
InChIKeyLPEIXGHUIUZRSF-DYEDIUJMSA-N
XLogP7.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170276367
(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-1-(5-methylpyrazin-2-yl)propan-2-yl]-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167349904
1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 167349881
2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 169292588
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
4-[1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethylamino]benzonitrile
CID 146659464
(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 167349897
(3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-17-[(2R)-1-(5-methylpyrazin-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659495
1-[2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]pyrazole-3-carbonitrile
CID 169292564
[(6R)-6-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
CID 139401182

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile?
The IUPAC name of 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile (CID 146659472) is 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile is CCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C#N)cc4)CC[C@@H]32)C1.
What is the InChIKey of 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile?
The InChIKey is LPEIXGHUIUZRSF-DYEDIUJMSA-N. The full InChI is InChI=1S/C31H45NO/c1-4-15-31(33)17-14-25-24(19-31)9-10-27-26(25)13-16-30(3)28(11-12-29(27)30)21(2)18-22-5-7-23(20-32)8-6-22/h5-8,21,24-29,33H,4,9-19H2,1-3H3/t21-,24-,25+,26-,27-,28-,29+,30-,31-/m1/s1.
What are the key properties of 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile?
4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile has a molecular weight of 447.71 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile is sourced from PubChem (CID 146659472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).