7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C31H47NO3 — CID 168918012

About 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 168918012) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 168918012
• Molecular Formula: C31H47NO3
• Molecular Weight: 481.72 g/mol
• Exact Mass: 481.36
• IUPAC Name: 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CCC(C)(C)CCC1Cc2cc(N3CCOC(C)C3)c(OC)cc2C2CCC3(C)C(=O)CCC3C12
• InChI: InChI=1S/C31H47NO3/c1-7-30(3,4)12-10-21-16-22-17-26(32-14-15-35-20(2)19-32)27(34-6)18-24(22)23-11-13-31(5)25(29(21)23)8-9-28(31)33/h17-18,20-21,23,25,29H,7-16,19H2,1-6H3
• InChIKey: NDQXBKDCCYXVDH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 168918012) is 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCC(C)(C)CCC1Cc2cc(N3CCOC(C)C3)c(OC)cc2C2CCC3(C)C(=O)CCC3C12.

What is the InChIKey of 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is NDQXBKDCCYXVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO3/c1-7-30(3,4)12-10-21-16-22-17-26(32-14-15-35-20(2)19-32)27(34-6)18-24(22)23-11-13-31(5)25(29(21)23)8-9-28(31)33/h17-18,20-21,23,25,29H,7-16,19H2,1-6H3.

What are the key properties of 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 481.72 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,3-dimethylpentyl)-2-methoxy-13-methyl-3-(2-methylmorpholin-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 168918012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).