(3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C43H68N2O2 — CID 161421938

About (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 161421938) has the molecular formula C43H68N2O2 and a molecular weight of 645.03 g/mol. Its IUPAC name is (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

• Compound Name: (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
• PubChem CID: 161421938
• Molecular Formula: C43H68N2O2
• Molecular Weight: 645.03 g/mol
• Exact Mass: 644.53
• IUPAC Name: (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
• SMILES: CC[C@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C#N)CC[C@H]4[C@@H]3CC[C@@H]12.C[C@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]12
• InChI: InChI=1S/C22H35NO.C21H33NO/c1-4-15-17-8-6-16-18-7-5-14(13-23)21(18,2)11-9-19(16)22(17,3)12-10-20(15)24;1-13-16-7-5-15-17-6-4-14(12-22)20(17,2)10-8-18(15)21(16,3)11-9-19(13)23/h14-20,24H,4-12H2,1-3H3;13-19,23H,4-11H2,1-3H3/t14-,15-,16+,17+,18+,19+,20-,21-,22+;13-,14-,15+,16+,17+,18+,19-,20-,21+/m11/s1
• InChIKey: VWVQHSXUDXXXQG-MNDCACIUSA-N
• XLogP: 9.94
• TPSA: 88.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

The IUPAC name of (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 161421938) is (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

What is the SMILES notation for (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

The canonical SMILES for (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is CC[C@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C#N)CC[C@H]4[C@@H]3CC[C@@H]12.C[C@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]12.

What is the InChIKey of (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

The InChIKey is VWVQHSXUDXXXQG-MNDCACIUSA-N. The full InChI is InChI=1S/C22H35NO.C21H33NO/c1-4-15-17-8-6-16-18-7-5-14(13-23)21(18,2)11-9-19(16)22(17,3)12-10-20(15)24;1-13-16-7-5-15-17-6-4-14(12-22)20(17,2)10-8-18(15)21(16,3)11-9-19(13)23/h14-20,24H,4-12H2,1-3H3;13-19,23H,4-11H2,1-3H3/t14-,15-,16+,17+,18+,19+,20-,21-,22+;13-,14-,15+,16+,17+,18+,19-,20-,21+/m11/s1.

What are the key properties of (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

(3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 645.03 g/mol, XLogP of 9.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 161421938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).