(9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C25H36N2O3 — CID 88898217

About (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

(9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 88898217) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 88898217
• Molecular Formula: C25H36N2O3
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.27
• IUPAC Name: (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: Cc1cnc(CCON=C2C=C3CCC4C5CCC(O)C5(C)CC[C@H]4C3(C)CC2)o1
• InChI: InChI=1S/C25H36N2O3/c1-16-15-26-23(30-16)10-13-29-27-18-8-11-24(2)17(14-18)4-5-19-20-6-7-22(28)25(20,3)12-9-21(19)24/h14-15,19-22,28H,4-13H2,1-3H3/t19?,20?,21-,22?,24?,25?/m1/s1
• InChIKey: XWMBBKUMJPOXHT-IKNDBZOQSA-N
• XLogP: 5.22
• TPSA: 67.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 88898217) is (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is Cc1cnc(CCON=C2C=C3CCC4C5CCC(O)C5(C)CC[C@H]4C3(C)CC2)o1.

What is the InChIKey of (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is XWMBBKUMJPOXHT-IKNDBZOQSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-16-15-26-23(30-16)10-13-29-27-18-8-11-24(2)17(14-18)4-5-19-20-6-7-22(28)25(20,3)12-9-21(19)24/h14-15,19-22,28H,4-13H2,1-3H3/t19?,20?,21-,22?,24?,25?/m1/s1.

What are the key properties of (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

(9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 412.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 88898217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).