1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C34H39F3N2O3 — CID 91522576

About 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 91522576) has the molecular formula C34H39F3N2O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 91522576
• Molecular Formula: C34H39F3N2O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(CC#CC(F)(F)F)C4=CC(N=O)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@]12C
• InChI: InChI=1S/C34H39F3N2O3/c1-21(40)30-11-12-31-28-18-23(4-3-13-34(35,36)37)27-19-24(38-41)7-10-26(27)32(28)29(20-33(30,31)2)22-5-8-25(9-6-22)39-14-16-42-17-15-39/h5-6,8-9,19,23-24,28-31H,4,7,10-12,14-18,20H2,1-2H3/t23?,24?,28-,29+,30+,31-,33+/m0/s1
• InChIKey: VIZDGLLLRTUUJG-LIJXPMSCSA-N
• XLogP: 7.38
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 91522576) is 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(CC#CC(F)(F)F)C4=CC(N=O)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@]12C.

What is the InChIKey of 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is VIZDGLLLRTUUJG-LIJXPMSCSA-N. The full InChI is InChI=1S/C34H39F3N2O3/c1-21(40)30-11-12-31-28-18-23(4-3-13-34(35,36)37)27-19-24(38-41)7-10-26(27)32(28)29(20-33(30,31)2)22-5-8-25(9-6-22)39-14-16-42-17-15-39/h5-6,8-9,19,23-24,28-31H,4,7,10-12,14-18,20H2,1-2H3/t23?,24?,28-,29+,30+,31-,33+/m0/s1.

What are the key properties of 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 580.69 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 91522576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).