3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile

C32H47NO2 — CID 174138987

IUPAC3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile
SMILESCCOCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4cccc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C32H47NO2/c1-4-35-17-16-32(34)15-13-26-25(20-32)8-9-28-27(26)12-14-31(3)29(10-11-30(28)31)22(2)18-23-6-5-7-24(19-23)21-33/h5-7,19,22,25-30,34H,4,8-18,20H2,1-3H3/t22-,25-,26+,27-,28-,29-,30+,31-,32+/m1/s1
InChIKeyHSFXCCRKOKIPNZ-UWMZTWRQSA-N
MW477.73 g/mol
LogP7.16
Rot. Bonds7

About 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile

3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile (PubChem CID 174138987) has the molecular formula C32H47NO2 and a molecular weight of 477.73 g/mol. Its IUPAC name is 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile.

Molecular Properties

Compound Name3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile
PubChem CID174138987
Molecular FormulaC32H47NO2
Molecular Weight477.73 g/mol
Exact Mass477.36
IUPAC Name3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile
SMILESCCOCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4cccc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C32H47NO2/c1-4-35-17-16-32(34)15-13-26-25(20-32)8-9-28-27(26)12-14-31(3)29(10-11-30(28)31)22(2)18-23-6-5-7-24(19-23)21-33/h5-7,19,22,25-30,34H,4,8-18,20H2,1-3H3/t22-,25-,26+,27-,28-,29-,30+,31-,32+/m1/s1
InChIKeyHSFXCCRKOKIPNZ-UWMZTWRQSA-N
XLogP7.16
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile with MolForge

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Related Compounds

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
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
3-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile
CID 174138374
(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
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-17-(1-hydrazinylethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659392
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
(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,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659887
2-[2-[(3R,5R,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 146628623
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
[(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
(3R,5S,8R,9R,10S,13S,14S,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-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 146628610

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile?
The IUPAC name of 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile (CID 174138987) is 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile.
What is the SMILES notation for 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile?
The canonical SMILES for 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile is CCOCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4cccc(C#N)c4)CC[C@@H]32)C1.
What is the InChIKey of 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile?
The InChIKey is HSFXCCRKOKIPNZ-UWMZTWRQSA-N. The full InChI is InChI=1S/C32H47NO2/c1-4-35-17-16-32(34)15-13-26-25(20-32)8-9-28-27(26)12-14-31(3)29(10-11-30(28)31)22(2)18-23-6-5-7-24(19-23)21-33/h5-7,19,22,25-30,34H,4,8-18,20H2,1-3H3/t22-,25-,26+,27-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile?
3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile has a molecular weight of 477.73 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-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]benzonitrile is sourced from PubChem (CID 174138987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).