3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile

C31H43NO — CID 170250831

About 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile

3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile (PubChem CID 170250831) has the molecular formula C31H43NO and a molecular weight of 445.69 g/mol. Its IUPAC name is 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile
• PubChem CID: 170250831
• Molecular Formula: C31H43NO
• Molecular Weight: 445.69 g/mol
• Exact Mass: 445.33
• IUPAC Name: 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile
• SMILES: C[C@H](CCCc1cccc(C#N)c1)[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C31H43NO/c1-21(6-4-7-22-8-5-9-23(18-22)20-32)27-12-13-28-26-11-10-24-19-25(33)14-16-30(24,2)29(26)15-17-31(27,28)3/h5,8-10,18,21,25-29,33H,4,6-7,11-17,19H2,1-3H3/t21-,25?,26?,27-,28?,29?,30?,31?/m1/s1
• InChIKey: JDVAGIFYTFIUAM-RWNFWEMWSA-N
• XLogP: 7.46
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.69
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile (CID 170250831) is 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile.

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

The canonical SMILES for 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile is C[C@H](CCCc1cccc(C#N)c1)[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.

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

The InChIKey is JDVAGIFYTFIUAM-RWNFWEMWSA-N. The full InChI is InChI=1S/C31H43NO/c1-21(6-4-7-22-8-5-9-23(18-22)20-32)27-12-13-28-26-11-10-24-19-25(33)14-16-30(24,2)29(26)15-17-31(27,28)3/h5,8-10,18,21,25-29,33H,4,6-7,11-17,19H2,1-3H3/t21-,25?,26?,27-,28?,29?,30?,31?/m1/s1.

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

3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile has a molecular weight of 445.69 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-4-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzonitrile is sourced from PubChem (CID 170250831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).