17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H39NO2 — CID 143887786

About 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 143887786) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 143887786
• Molecular Formula: C30H39NO2
• Molecular Weight: 445.65 g/mol
• Exact Mass: 445.30
• IUPAC Name: 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C=CCCOC1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC12C
• InChI: InChI=1S/C30H39NO2/c1-5-6-17-33-28-16-15-27-25-13-9-21-18-23(32)12-14-24(21)29(25)26(19-30(27,28)2)20-7-10-22(11-8-20)31(3)4/h5,7-8,10-11,18,25-28H,1,6,9,12-17,19H2,2-4H3
• InChIKey: OIAMXTNJCUDJEW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.65
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 143887786) is 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-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 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=CCCOC1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC12C.

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

The InChIKey is OIAMXTNJCUDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2/c1-5-6-17-33-28-16-15-27-25-13-9-21-18-23(32)12-14-24(21)29(25)26(19-30(27,28)2)20-7-10-22(11-8-20)31(3)4/h5,7-8,10-11,18,25-28H,1,6,9,12-17,19H2,2-4H3.

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

17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 445.65 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143887786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).