10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H37NO2 — CID 90308614

About 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 90308614) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 90308614
• Molecular Formula: C28H37NO2
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.28
• IUPAC Name: 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C/C(=N/OCc1ccccc1)C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H37NO2/c1-19(29-31-18-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,2)26(23)14-16-28(24,25)3/h4-9,11,22-23,25-26,30H,10,12-18H2,1-3H3/b29-19-
• InChIKey: YJXSEMBYSBODSC-CEUNXORHSA-N
• XLogP: 6.44
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 90308614) is 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(=N/OCc1ccccc1)C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is YJXSEMBYSBODSC-CEUNXORHSA-N. The full InChI is InChI=1S/C28H37NO2/c1-19(29-31-18-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,2)26(23)14-16-28(24,25)3/h4-9,11,22-23,25-26,30H,10,12-18H2,1-3H3/b29-19-.

What are the key properties of 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 419.61 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 90308614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).