1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C33H36F4N2O2 — CID 91501063

About 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 91501063) has the molecular formula C33H36F4N2O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 91501063
• Molecular Formula: C33H36F4N2O2
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(N=O)CCC4=C3C(c3ccc(N4CCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C33H36F4N2O2/c1-20(40)32(13-14-33(35,36)37)12-11-28-26-18-29(34)25-17-22(38-41)7-10-24(25)30(26)27(19-31(28,32)2)21-5-8-23(9-6-21)39-15-3-4-16-39/h5-6,8-9,17,22,26-29H,3-4,7,10-12,15-16,18-19H2,1-2H3/t22?,26-,27?,28-,29?,31-,32-/m0/s1
• InChIKey: CQUCDEGIFMLBCE-ARPLCZHISA-N
• XLogP: 7.84
• TPSA: 49.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 91501063) is 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(N=O)CCC4=C3C(c3ccc(N4CCCC4)cc3)C[C@@]21C.

What is the InChIKey of 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is CQUCDEGIFMLBCE-ARPLCZHISA-N. The full InChI is InChI=1S/C33H36F4N2O2/c1-20(40)32(13-14-33(35,36)37)12-11-28-26-18-29(34)25-17-22(38-41)7-10-24(25)30(26)27(19-31(28,32)2)21-5-8-23(9-6-21)39-15-3-4-16-39/h5-6,8-9,17,22,26-29H,3-4,7,10-12,15-16,18-19H2,1-2H3/t22?,26-,27?,28-,29?,31-,32-/m0/s1.

What are the key properties of 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 568.66 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 91501063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).