13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C24H31NO2 — CID 71438193

About 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 71438193) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 71438193
• Molecular Formula: C24H31NO2
• Molecular Weight: 365.52 g/mol
• Exact Mass: 365.24
• IUPAC Name: 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC12CCC3C4CCC(=NOc5ccccc5)C=C4CCC3C1CCC2O
• InChI: InChI=1S/C24H31NO2/c1-24-14-13-20-19-10-8-17(25-27-18-5-3-2-4-6-18)15-16(19)7-9-21(20)22(24)11-12-23(24)26/h2-6,15,19-23,26H,7-14H2,1H3
• InChIKey: LRXKTQOYKAJOCR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 71438193) is 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC12CCC3C4CCC(=NOc5ccccc5)C=C4CCC3C1CCC2O.

What is the InChIKey of 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is LRXKTQOYKAJOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-24-14-13-20-19-10-8-17(25-27-18-5-3-2-4-6-18)15-16(19)7-9-21(20)22(24)11-12-23(24)26/h2-6,15,19-23,26H,7-14H2,1H3.

What are the key properties of 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 365.52 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 71438193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).