17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H43FO — CID 134451813

About 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134451813) has the molecular formula C30H43FO and a molecular weight of 438.67 g/mol. Its IUPAC name is 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 134451813
• Molecular Formula: C30H43FO
• Molecular Weight: 438.67 g/mol
• Exact Mass: 438.33
• IUPAC Name: 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CCCc1ccc(F)cc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C30H43FO/c1-20(5-4-6-21-7-10-23(31)11-8-21)26-13-14-27-25-12-9-22-19-24(32)15-17-29(22,2)28(25)16-18-30(26,27)3/h7-11,20,24-28,32H,4-6,12-19H2,1-3H3/t20-,24?,25?,26?,27?,28?,29?,30?/m1/s1
• InChIKey: FTJGKOFSEPKFMX-FUKKJUHSSA-N
• XLogP: 7.72
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.67
LogP ≤ 5	7.72
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 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134451813) is 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCCc1ccc(F)cc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.

What is the InChIKey of 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is FTJGKOFSEPKFMX-FUKKJUHSSA-N. The full InChI is InChI=1S/C30H43FO/c1-20(5-4-6-21-7-10-23(31)11-8-21)26-13-14-27-25-12-9-22-19-24(32)15-17-29(22,2)28(25)16-18-30(26,27)3/h7-11,20,24-28,32H,4-6,12-19H2,1-3H3/t20-,24?,25?,26?,27?,28?,29?,30?/m1/s1.

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

17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 438.67 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(2R)-5-(4-fluorophenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).