6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one

C35H44N2O3 — CID 91378230

About 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one

6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one (PubChem CID 91378230) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one.

Molecular Properties

• Compound Name: 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one
• PubChem CID: 91378230
• Molecular Formula: C35H44N2O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.34
• IUPAC Name: 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one
• SMILES: C[C@]12C[C@H](c3ccc(N4CCCCC4)cc3)C3=C4CCC(N=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CCC#CCO
• InChI: InChI=1S/C35H44N2O3/c1-35-23-30(24-9-13-27(14-10-24)37-19-5-3-6-20-37)34-28-16-12-26(36-40)22-25(28)11-15-29(34)31(35)17-18-32(35)33(39)8-4-2-7-21-38/h9-10,13-14,22,26,29-32,38H,3-6,8,11-12,15-21,23H2,1H3/t26?,29-,30+,31-,32+,35-/m0/s1
• InChIKey: KAAMHLRJSHNFAK-LVWWNWACSA-N
• XLogP: 7.10
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
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 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one?

The IUPAC name of 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one (CID 91378230) is 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one.

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

The canonical SMILES for 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one is C[C@]12C[C@H](c3ccc(N4CCCCC4)cc3)C3=C4CCC(N=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CCC#CCO.

What is the InChIKey of 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one?

The InChIKey is KAAMHLRJSHNFAK-LVWWNWACSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-35-23-30(24-9-13-27(14-10-24)37-19-5-3-6-20-37)34-28-16-12-26(36-40)22-25(28)11-15-29(34)31(35)17-18-32(35)33(39)8-4-2-7-21-38/h9-10,13-14,22,26,29-32,38H,3-6,8,11-12,15-21,23H2,1H3/t26?,29-,30+,31-,32+,35-/m0/s1.

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

6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one has a molecular weight of 540.75 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one is sourced from PubChem (CID 91378230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).