11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C29H39NO2 — CID 145342552

About 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 145342552) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 145342552
• Molecular Formula: C29H39NO2
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.30
• IUPAC Name: 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCN(c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1)C(C)C
• InChI: InChI=1S/C29H39NO2/c1-5-30(18(2)3)21-9-6-19(7-10-21)25-17-29(4)26(14-15-27(29)32)24-12-8-20-16-22(31)11-13-23(20)28(24)25/h6-7,9-10,16,18,24-27,32H,5,8,11-15,17H2,1-4H3
• InChIKey: UMBSTVYULWICJZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 145342552) is 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCN(c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1)C(C)C.

What is the InChIKey of 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is UMBSTVYULWICJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2/c1-5-30(18(2)3)21-9-6-19(7-10-21)25-17-29(4)26(14-15-27(29)32)24-12-8-20-16-22(31)11-13-23(20)28(24)25/h6-7,9-10,16,18,24-27,32H,5,8,11-15,17H2,1-4H3.

What are the key properties of 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 433.64 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145342552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).