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

C30H44N2O2 — CID 146628580

IUPAC3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile
SMILESCC[C@@H](Nc1cccc(C#N)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C30H44N2O2/c1-4-28(32-22-7-5-6-20(16-22)18-31)27-11-10-26-25-9-8-21-17-30(33,19-34-3)15-13-23(21)24(25)12-14-29(26,27)2/h5-7,16,21,23-28,32-33H,4,8-15,17,19H2,1-3H3/t21-,23+,24-,25-,26+,27-,28-,29+,30-/m1/s1
InChIKeyUTLLHICASQPKNZ-BGMUTHFUSA-N
MW464.69 g/mol
LogP6.40
Rot. Bonds6

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

3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile (PubChem CID 146628580) has the molecular formula C30H44N2O2 and a molecular weight of 464.69 g/mol. Its IUPAC name is 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile
PubChem CID146628580
Molecular FormulaC30H44N2O2
Molecular Weight464.69 g/mol
Exact Mass464.34
IUPAC Name3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile
SMILESCC[C@@H](Nc1cccc(C#N)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C30H44N2O2/c1-4-28(32-22-7-5-6-20(16-22)18-31)27-11-10-26-25-9-8-21-17-30(33,19-34-3)15-13-23(21)24(25)12-14-29(26,27)2/h5-7,16,21,23-28,32-33H,4,8-15,17,19H2,1-3H3/t21-,23+,24-,25-,26+,27-,28-,29+,30-/m1/s1
InChIKeyUTLLHICASQPKNZ-BGMUTHFUSA-N
XLogP6.40
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile?
The IUPAC name of 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile (CID 146628580) is 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile.
What is the SMILES notation for 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile?
The canonical SMILES for 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile is CC[C@@H](Nc1cccc(C#N)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile?
The InChIKey is UTLLHICASQPKNZ-BGMUTHFUSA-N. The full InChI is InChI=1S/C30H44N2O2/c1-4-28(32-22-7-5-6-20(16-22)18-31)27-11-10-26-25-9-8-21-17-30(33,19-34-3)15-13-23(21)24(25)12-14-29(26,27)2/h5-7,16,21,23-28,32-33H,4,8-15,17,19H2,1-3H3/t21-,23+,24-,25-,26+,27-,28-,29+,30-/m1/s1.
What are the key properties of 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile?
3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile has a molecular weight of 464.69 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile is sourced from PubChem (CID 146628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).