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

C41H72Br2O2 — CID 3446891

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

[5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate (PubChem CID 3446891) has the molecular formula C41H72Br2O2 and a molecular weight of 756.83 g/mol. Its IUPAC name is [5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
• PubChem CID: 3446891
• Molecular Formula: C41H72Br2O2
• Molecular Weight: 756.83 g/mol
• Exact Mass: 754.39
• IUPAC Name: [5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2(Br)C1
• InChI: InChI=1S/C41H72Br2O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-38(44)45-32-24-27-40(6)36-25-26-39(5)34(31(4)20-18-19-30(2)3)22-23-35(39)33(36)28-37(42)41(40,43)29-32/h30-37H,7-29H2,1-6H3
• InChIKey: VXKLAISHHCZDBL-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.83
LogP ≤ 5	13.61
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-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate?

The IUPAC name of [5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate (CID 3446891) is [5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate.

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

The canonical SMILES for [5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2(Br)C1.

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

The InChIKey is VXKLAISHHCZDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72Br2O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-38(44)45-32-24-27-40(6)36-25-26-39(5)34(31(4)20-18-19-30(2)3)22-23-35(39)33(36)28-37(42)41(40,43)29-32/h30-37H,7-29H2,1-6H3.

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

[5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate has a molecular weight of 756.83 g/mol, XLogP of 13.61, 18 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-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate is sourced from PubChem (CID 3446891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).