1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone

C32H44N2O3 — CID 59451687

About 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone

1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone (PubChem CID 59451687) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone.

Molecular Properties

• Compound Name: 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone
• PubChem CID: 59451687
• Molecular Formula: C32H44N2O3
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.34
• IUPAC Name: 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone
• SMILES: CCOCC(=O)[C@@]1(C)CCC2C3CCC4=C/C(=N/OC)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C32H44N2O3/c1-7-37-20-29(35)31(2)17-16-28-26-14-10-22-18-23(33-36-6)11-15-25(22)30(26)27(19-32(28,31)3)21-8-12-24(13-9-21)34(4)5/h8-9,12-13,18,26-28H,7,10-11,14-17,19-20H2,1-6H3/b33-23+/t26?,27?,28?,31-,32+/m1/s1
• InChIKey: AIGGNEXXWLSTLB-SPFKKKMPSA-N
• XLogP: 6.70
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	6.70
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone?

The IUPAC name of 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone (CID 59451687) is 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone.

What is the SMILES notation for 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone?

The canonical SMILES for 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone is CCOCC(=O)[C@@]1(C)CCC2C3CCC4=C/C(=N/OC)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C.

What is the InChIKey of 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone?

The InChIKey is AIGGNEXXWLSTLB-SPFKKKMPSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-7-37-20-29(35)31(2)17-16-28-26-14-10-22-18-23(33-36-6)11-15-25(22)30(26)27(19-32(28,31)3)21-8-12-24(13-9-21)34(4)5/h8-9,12-13,18,26-28H,7,10-11,14-17,19-20H2,1-6H3/b33-23+/t26?,27?,28?,31-,32+/m1/s1.

What are the key properties of 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone?

1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone has a molecular weight of 504.72 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone is sourced from PubChem (CID 59451687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).