3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile

C31H43NO2 — CID 170607086

About 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile

3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile (PubChem CID 170607086) has the molecular formula C31H43NO2 and a molecular weight of 461.69 g/mol. Its IUPAC name is 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile
• PubChem CID: 170607086
• Molecular Formula: C31H43NO2
• Molecular Weight: 461.69 g/mol
• Exact Mass: 461.33
• IUPAC Name: 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile
• SMILES: C[C@H](CCCOc1cccc(C#N)c1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H43NO2/c1-21(6-5-17-34-25-8-4-7-22(18-25)20-32)27-11-12-28-26-10-9-23-19-24(33)13-15-30(23,2)29(26)14-16-31(27,28)3/h4,7-9,18,21,24,26-29,33H,5-6,10-17,19H2,1-3H3/t21-,24+,26+,27-,28+,29+,30+,31-/m1/s1
• InChIKey: LICMUFBOZLACGH-CIMDZAPNSA-N
• XLogP: 7.29
• TPSA: 53.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile?

The IUPAC name of 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile (CID 170607086) is 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile.

What is the SMILES notation for 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile?

The canonical SMILES for 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile is C[C@H](CCCOc1cccc(C#N)c1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile?

The InChIKey is LICMUFBOZLACGH-CIMDZAPNSA-N. The full InChI is InChI=1S/C31H43NO2/c1-21(6-5-17-34-25-8-4-7-22(18-25)20-32)27-11-12-28-26-10-9-23-19-24(33)13-15-30(23,2)29(26)14-16-31(27,28)3/h4,7-9,18,21,24,26-29,33H,5-6,10-17,19H2,1-3H3/t21-,24+,26+,27-,28+,29+,30+,31-/m1/s1.

What are the key properties of 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile?

3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile has a molecular weight of 461.69 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-4-[(3S,8S,9S,10R,13R,14S,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]pentoxy]benzonitrile is sourced from PubChem (CID 170607086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).