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

C35H43FN2O2 — CID 90761197

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

1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 90761197) has the molecular formula C35H43FN2O2 and a molecular weight of 542.74 g/mol. Its IUPAC name is 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
• PubChem CID: 90761197
• Molecular Formula: C35H43FN2O2
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.33
• IUPAC Name: 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
• SMILES: CC#C[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CC(F)C4=CC(N=O)CCC4=C3C(c3ccc(N4CCCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C35H43FN2O2/c1-4-16-35(32(39)5-2)17-15-30-28-21-31(36)27-20-24(37-40)11-14-26(27)33(28)29(22-34(30,35)3)23-9-12-25(13-10-23)38-18-7-6-8-19-38/h9-10,12-13,20,24,28-31H,5-8,11,14-15,17-19,21-22H2,1-3H3/t24?,28-,29?,30-,31?,34-,35+/m0/s1
• InChIKey: AZJXPWUJCCDDKS-QJMXGAFASA-N
• XLogP: 8.08
• TPSA: 49.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	8.08
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-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?

The IUPAC name of 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one (CID 90761197) is 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one.

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

The canonical SMILES for 1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one is CC#C[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CC(F)C4=CC(N=O)CCC4=C3C(c3ccc(N4CCCCC4)cc3)C[C@@]21C.

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

The InChIKey is AZJXPWUJCCDDKS-QJMXGAFASA-N. The full InChI is InChI=1S/C35H43FN2O2/c1-4-16-35(32(39)5-2)17-15-30-28-21-31(36)27-20-24(37-40)11-14-26(27)33(28)29(22-34(30,35)3)23-9-12-25(13-10-23)38-18-7-6-8-19-38/h9-10,12-13,20,24,28-31H,5-8,11,14-15,17-19,21-22H2,1-3H3/t24?,28-,29?,30-,31?,34-,35+/m0/s1.

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

1-[(8S,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 542.74 g/mol, XLogP of 8.08, 5 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-piperidin-1-ylphenyl)-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 90761197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).