3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C26H44N2O2 — CID 123912965

About 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 123912965) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 123912965
• Molecular Formula: C26H44N2O2
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.34
• IUPAC Name: 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CC(C)(N)COCCC/N=C1\CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1
• InChI: InChI=1S/C26H44N2O2/c1-24(2,27)17-30-15-5-14-28-19-10-12-25(3)18(16-19)6-7-20-21-8-9-23(29)26(21,4)13-11-22(20)25/h18,20-22H,5-17,27H2,1-4H3/b28-19+
• InChIKey: AMOLVUWLDFEQCL-TURZUDJPSA-N
• XLogP: 5.18
• TPSA: 64.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 123912965) is 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CC(C)(N)COCCC/N=C1\CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1.

What is the InChIKey of 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is AMOLVUWLDFEQCL-TURZUDJPSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-24(2,27)17-30-15-5-14-28-19-10-12-25(3)18(16-19)6-7-20-21-8-9-23(29)26(21,4)13-11-22(20)25/h18,20-22H,5-17,27H2,1-4H3/b28-19+.

What are the key properties of 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 416.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123912965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).