1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane

C42H66BrNO2 — CID 176554675

About 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane

1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane (PubChem CID 176554675) has the molecular formula C42H66BrNO2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane.

Molecular Properties

• Compound Name: 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane
• PubChem CID: 176554675
• Molecular Formula: C42H66BrNO2
• Molecular Weight: 696.90 g/mol
• Exact Mass: 695.43
• IUPAC Name: 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane
• SMILES: C=C(C)C1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)CCCCCCCO)cc3)CC12C.CCC.CCCCBr
• InChI: InChI=1S/C35H49NO2.C4H9Br.C3H8/c1-24(2)32-18-19-33-30-16-12-26-22-28(38)15-17-29(26)34(30)31(23-35(32,33)3)25-10-13-27(14-11-25)36(4)20-8-6-5-7-9-21-37;1-2-3-4-5;1-3-2/h10-11,13-14,22,30-33,37H,1,5-9,12,15-21,23H2,2-4H3;2-4H2,1H3;3H2,1-2H3
• InChIKey: BXCZMUQVKUWFBZ-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	11.76
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane (CID 176554675) is 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane.

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

The canonical SMILES for 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane is C=C(C)C1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)CCCCCCCO)cc3)CC12C.CCC.CCCCBr.

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

The InChIKey is BXCZMUQVKUWFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO2.C4H9Br.C3H8/c1-24(2)32-18-19-33-30-16-12-26-22-28(38)15-17-29(26)34(30)31(23-35(32,33)3)25-10-13-27(14-11-25)36(4)20-8-6-5-7-9-21-37;1-2-3-4-5;1-3-2/h10-11,13-14,22,30-33,37H,1,5-9,12,15-21,23H2,2-4H3;2-4H2,1H3;3H2,1-2H3.

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

1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane has a molecular weight of 696.90 g/mol, XLogP of 11.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane is sourced from PubChem (CID 176554675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).