(8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H36FNO2 — CID 67726307

About (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67726307) has the molecular formula C34H36FNO2 and a molecular weight of 509.67 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 67726307
• Molecular Formula: C34H36FNO2
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.27
• IUPAC Name: (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CN(C)c1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccccc4F)C[C@@]32C)cc1
• InChI: InChI=1S/C34H36FNO2/c1-33-21-29(27-6-4-5-7-31(27)35)32-26-15-13-25(37)20-23(26)10-14-28(32)30(33)17-19-34(33,38)18-16-22-8-11-24(12-9-22)36(2)3/h4-9,11-12,20,28-30,38H,10,13-15,17,19,21H2,1-3H3/t28-,29+,30-,33-,34-/m0/s1
• InChIKey: GCBMOVAHKXTEKO-BWQSSOLDSA-N
• XLogP: 6.57
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 67726307) is (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(C)c1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccccc4F)C[C@@]32C)cc1.

What is the InChIKey of (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is GCBMOVAHKXTEKO-BWQSSOLDSA-N. The full InChI is InChI=1S/C34H36FNO2/c1-33-21-29(27-6-4-5-7-31(27)35)32-26-15-13-25(37)20-23(26)10-14-28(32)30(33)17-19-34(33,38)18-16-22-8-11-24(12-9-22)36(2)3/h4-9,11-12,20,28-30,38H,10,13-15,17,19,21H2,1-3H3/t28-,29+,30-,33-,34-/m0/s1.

What are the key properties of (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 509.67 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67726307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).