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

C26H43NO2 — CID 167490428

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

(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile (PubChem CID 167490428) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile.

Molecular Properties

• Compound Name: (6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
• PubChem CID: 167490428
• Molecular Formula: C26H43NO2
• Molecular Weight: 401.64 g/mol
• Exact Mass: 401.33
• IUPAC Name: (6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
• SMILES: C[C@H](CCC(O)CC#N)C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C26H43NO2/c1-17(4-6-19(28)12-15-27)22-8-9-23-21-7-5-18-16-20(29)10-13-25(18,2)24(21)11-14-26(22,23)3/h17-24,28-29H,4-14,16H2,1-3H3/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?/m1/s1
• InChIKey: SYBDNUCDQKBRAV-CLHZYPITSA-N
• XLogP: 5.70
• TPSA: 64.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile (CID 167490428) is (6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile.

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

The canonical SMILES for (6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile is C[C@H](CCC(O)CC#N)C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C.

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

The InChIKey is SYBDNUCDQKBRAV-CLHZYPITSA-N. The full InChI is InChI=1S/C26H43NO2/c1-17(4-6-19(28)12-15-27)22-8-9-23-21-7-5-18-16-20(29)10-13-25(18,2)24(21)11-14-26(22,23)3/h17-24,28-29H,4-14,16H2,1-3H3/t17-,18+,19?,20?,21?,22?,23?,24?,25?,26?/m1/s1.

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

(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile has a molecular weight of 401.64 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile is sourced from PubChem (CID 167490428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).