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

C35H44N2O4 — CID 91130057

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

1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone (PubChem CID 91130057) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is 1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
• PubChem CID: 91130057
• Molecular Formula: C35H44N2O4
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.33
• IUPAC Name: 1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
• SMILES: COCC(=O)[C@@]1(C#CCO)CC[C@H]2[C@@H]3CCC4=CC(N=O)CCC4=C3C(c3ccc(N4CCCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C35H44N2O4/c1-34-22-30(24-7-11-27(12-8-24)37-18-4-3-5-19-37)33-28-14-10-26(36-40)21-25(28)9-13-29(33)31(34)15-17-35(34,16-6-20-38)32(39)23-41-2/h7-8,11-12,21,26,29-31,38H,3-5,9-10,13-15,17-20,22-23H2,1-2H3/t26?,29-,30?,31-,34-,35+/m0/s1
• InChIKey: SMIOLPOZGOQVRL-OYNGIECRSA-N
• XLogP: 6.34
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?

The IUPAC name of 1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone (CID 91130057) is 1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone.

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

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

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

The InChIKey is SMIOLPOZGOQVRL-OYNGIECRSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-34-22-30(24-7-11-27(12-8-24)37-18-4-3-5-19-37)33-28-14-10-26(36-40)21-25(28)9-13-29(33)31(34)15-17-35(34,16-6-20-38)32(39)23-41-2/h7-8,11-12,21,26,29-31,38H,3-5,9-10,13-15,17-20,22-23H2,1-2H3/t26?,29-,30?,31-,34-,35+/m0/s1.

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

1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone has a molecular weight of 556.75 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone is sourced from PubChem (CID 91130057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).