5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C31H36N2O6 — CID 90777133

About 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 90777133) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 90777133
• Molecular Formula: C31H36N2O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: C[C@]12CCC(=NOCc3ccc([N+](=O)[O-])cc3)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C31H36N2O6/c1-29-14-11-23(32-39-18-20-3-7-24(8-4-20)33(36)37)17-22(29)6-9-27-26(29)12-15-30(2)25(13-16-31(27,30)35)21-5-10-28(34)38-19-21/h3-5,7-8,10,17,19,25-27,35H,6,9,11-16,18H2,1-2H3/t25-,26?,27?,29+,30-,31+/m1/s1
• InChIKey: XUYPEFXIFBFQKA-JVFXGIOUSA-N
• XLogP: 6.28
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 90777133) is 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The canonical SMILES for 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CCC(=NOCc3ccc([N+](=O)[O-])cc3)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

What is the InChIKey of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The InChIKey is XUYPEFXIFBFQKA-JVFXGIOUSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-29-14-11-23(32-39-18-20-3-7-24(8-4-20)33(36)37)17-22(29)6-9-27-26(29)12-15-30(2)25(13-16-31(27,30)35)21-5-10-28(34)38-19-21/h3-5,7-8,10,17,19,25-27,35H,6,9,11-16,18H2,1-2H3/t25-,26?,27?,29+,30-,31+/m1/s1.

What are the key properties of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 532.64 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 90777133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).