(3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C23H36F2O — CID 118133546

About (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 118133546) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 118133546
• Molecular Formula: C23H36F2O
• Molecular Weight: 366.54 g/mol
• Exact Mass: 366.27
• IUPAC Name: (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCC(F)(F)C(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@@H]4C3CC[C@@]21C
• InChI: InChI=1S/C23H36F2O/c1-4-23(24,25)14(2)20-9-10-21-19-7-5-15-13-16(26)6-8-17(15)18(19)11-12-22(20,21)3/h5,14,16-21,26H,4,6-13H2,1-3H3/t14?,16-,17-,18?,19?,20+,21?,22+/m0/s1
• InChIKey: JWOWHQRQBSURBL-LLMQOSELSA-N
• XLogP: 6.22
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.54
LogP ≤ 5	6.22
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 (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 118133546) is (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCC(F)(F)C(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@@H]4C3CC[C@@]21C.

What is the InChIKey of (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is JWOWHQRQBSURBL-LLMQOSELSA-N. The full InChI is InChI=1S/C23H36F2O/c1-4-23(24,25)14(2)20-9-10-21-19-7-5-15-13-16(26)6-8-17(15)18(19)11-12-22(20,21)3/h5,14,16-21,26H,4,6-13H2,1-3H3/t14?,16-,17-,18?,19?,20+,21?,22+/m0/s1.

What are the key properties of (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 366.54 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118133546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).