(13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C30H43NO2 — CID 143475293

About (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 143475293) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 143475293
• Molecular Formula: C30H43NO2
• Molecular Weight: 449.68 g/mol
• Exact Mass: 449.33
• IUPAC Name: (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CO/N=C1\CCC2C3CCc4cc(O)c(C5(C)CC6CC(C)CC(C6)C5)cc4C3CC[C@]12C
• InChI: InChI=1S/C30H43NO2/c1-18-11-19-13-20(12-18)17-29(2,16-19)26-15-24-21(14-27(26)32)5-6-23-22(24)9-10-30(3)25(23)7-8-28(30)31-33-4/h14-15,18-20,22-23,25,32H,5-13,16-17H2,1-4H3/b31-28+/t18?,19?,20?,22?,23?,25?,29?,30-/m0/s1
• InChIKey: PUSZPTWIZQXYPP-LBNLNDMYSA-N
• XLogP: 7.35
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.68
LogP ≤ 5	7.35
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 (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 143475293) is (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CO/N=C1\CCC2C3CCc4cc(O)c(C5(C)CC6CC(C)CC(C6)C5)cc4C3CC[C@]12C.

What is the InChIKey of (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is PUSZPTWIZQXYPP-LBNLNDMYSA-N. The full InChI is InChI=1S/C30H43NO2/c1-18-11-19-13-20(12-18)17-29(2,16-19)26-15-24-21(14-27(26)32)5-6-23-22(24)9-10-30(3)25(23)7-8-28(30)31-33-4/h14-15,18-20,22-23,25,32H,5-13,16-17H2,1-4H3/b31-28+/t18?,19?,20?,22?,23?,25?,29?,30-/m0/s1.

What are the key properties of (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

(13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 449.68 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 143475293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).