(8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C28H35NO2 — CID 10251413

About (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 10251413) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 10251413
• Molecular Formula: C28H35NO2
• Molecular Weight: 417.59 g/mol
• Exact Mass: 417.27
• IUPAC Name: (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=N/c1c(C)cccc1C
• InChI: InChI=1S/C28H35NO2/c1-18-6-5-7-19(2)26(18)29-17-28(30)15-13-25-24-10-8-20-16-21(31-4)9-11-22(20)23(24)12-14-27(25,28)3/h5-7,9,11,16-17,23-25,30H,8,10,12-15H2,1-4H3/b29-17+/t23-,24-,25+,27+,28-/m1/s1
• InChIKey: JOORJDFNAINZSD-YEUVEFLQSA-N
• XLogP: 6.30
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.59
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 10251413) is (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=N/c1c(C)cccc1C.

What is the InChIKey of (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is JOORJDFNAINZSD-YEUVEFLQSA-N. The full InChI is InChI=1S/C28H35NO2/c1-18-6-5-7-19(2)26(18)29-17-28(30)15-13-25-24-10-8-20-16-21(31-4)9-11-22(20)23(24)12-14-27(25,28)3/h5-7,9,11,16-17,23-25,30H,8,10,12-15H2,1-4H3/b29-17+/t23-,24-,25+,27+,28-/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

(8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 417.59 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 10251413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).