3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile

C31H46N2O2 — CID 169423060

IUPAC3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](CC)Nc4cccc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C31H46N2O2/c1-4-29(33-23-8-6-7-21(17-23)19-32)28-12-11-27-26-10-9-22-18-31(34,20-35-5-2)16-14-24(22)25(26)13-15-30(27,28)3/h6-8,17,22,24-29,33-34H,4-5,9-16,18,20H2,1-3H3/t22-,24+,25-,26-,27+,28-,29+,30+,31-/m1/s1
InChIKeyUCELZSSVGWLLEC-MNENCIPBSA-N
MW478.72 g/mol
LogP6.79
Rot. Bonds7

About 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile

3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile (PubChem CID 169423060) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile
PubChem CID169423060
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](CC)Nc4cccc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C31H46N2O2/c1-4-29(33-23-8-6-7-21(17-23)19-32)28-12-11-27-26-10-9-22-18-31(34,20-35-5-2)16-14-24(22)25(26)13-15-30(27,28)3/h6-8,17,22,24-29,33-34H,4-5,9-16,18,20H2,1-3H3/t22-,24+,25-,26-,27+,28-,29+,30+,31-/m1/s1
InChIKeyUCELZSSVGWLLEC-MNENCIPBSA-N
XLogP6.79
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile?
The IUPAC name of 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile (CID 169423060) is 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile.
What is the SMILES notation for 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile?
The canonical SMILES for 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile is CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](CC)Nc4cccc(C#N)c4)CC[C@@H]32)C1.
What is the InChIKey of 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile?
The InChIKey is UCELZSSVGWLLEC-MNENCIPBSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-4-29(33-23-8-6-7-21(17-23)19-32)28-12-11-27-26-10-9-22-18-31(34,20-35-5-2)16-14-24(22)25(26)13-15-30(27,28)3/h6-8,17,22,24-29,33-34H,4-5,9-16,18,20H2,1-3H3/t22-,24+,25-,26-,27+,28-,29+,30+,31-/m1/s1.
What are the key properties of 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile?
3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile has a molecular weight of 478.72 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]amino]benzonitrile is sourced from PubChem (CID 169423060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).