(5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate

C31H51Br2ClO2 — CID 3733691

About (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate

(5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate (PubChem CID 3733691) has the molecular formula C31H51Br2ClO2 and a molecular weight of 651.01 g/mol. Its IUPAC name is (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate.

Molecular Properties

• Compound Name: (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate
• PubChem CID: 3733691
• Molecular Formula: C31H51Br2ClO2
• Molecular Weight: 651.01 g/mol
• Exact Mass: 648.19
• IUPAC Name: (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate
• SMILES: CCCCCCCCC1CCC2C3CC(Br)C4(Br)CC(OC(=O)CC(C)Cl)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H51Br2ClO2/c1-5-6-7-8-9-10-11-22-12-13-25-24-19-27(32)31(33)20-23(36-28(35)18-21(2)34)14-17-30(31,4)26(24)15-16-29(22,25)3/h21-27H,5-20H2,1-4H3
• InChIKey: ZGAUSTXKOGYHHU-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.01
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate?

The IUPAC name of (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate (CID 3733691) is (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate.

What is the SMILES notation for (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate?

The canonical SMILES for (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate is CCCCCCCCC1CCC2C3CC(Br)C4(Br)CC(OC(=O)CC(C)Cl)CCC4(C)C3CCC12C.

What is the InChIKey of (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate?

The InChIKey is ZGAUSTXKOGYHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51Br2ClO2/c1-5-6-7-8-9-10-11-22-12-13-25-24-19-27(32)31(33)20-23(36-28(35)18-21(2)34)14-17-30(31,4)26(24)15-16-29(22,25)3/h21-27H,5-20H2,1-4H3.

What are the key properties of (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate?

(5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate has a molecular weight of 651.01 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate is sourced from PubChem (CID 3733691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).