(4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol

C24H40O — CID 22296403

About (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol

(4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (PubChem CID 22296403) has the molecular formula C24H40O and a molecular weight of 344.58 g/mol. Its IUPAC name is (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.

Molecular Properties

• Compound Name: (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
• PubChem CID: 22296403
• Molecular Formula: C24H40O
• Molecular Weight: 344.58 g/mol
• Exact Mass: 344.31
• IUPAC Name: (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
• SMILES: C[C@H](CCCO)[C@H]1CCC2=C3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C24H40O/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-18,20,22,25H,4-16H2,1-3H3/t17-,18+,20-,22+,23+,24-/m1/s1
• InChIKey: NEMMGLKWNQVCCZ-FCXIIWIHSA-N
• XLogP: 6.51
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (CID 22296403) is (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.

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

The canonical SMILES for (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is C[C@H](CCCO)[C@H]1CCC2=C3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is NEMMGLKWNQVCCZ-FCXIIWIHSA-N. The full InChI is InChI=1S/C24H40O/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-18,20,22,25H,4-16H2,1-3H3/t17-,18+,20-,22+,23+,24-/m1/s1.

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

(4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol has a molecular weight of 344.58 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is sourced from PubChem (CID 22296403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).