[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate

C65H121NO5 — CID 177220045

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate (PubChem CID 177220045) has the molecular formula C65H121NO5 and a molecular weight of 996.68 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate
• PubChem CID: 177220045
• Molecular Formula: C65H121NO5
• Molecular Weight: 996.68 g/mol
• Exact Mass: 995.92
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate
• SMILES: CCCCCCCCCCCOC(CCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OCCCCCCCCCCC
• InChI: InChI=1S/C65H121NO5/c1-8-10-12-14-16-18-20-22-32-51-69-63(70-52-33-23-21-19-17-15-13-11-9-2)38-27-25-29-48-66(49-30-31-50-67)47-28-24-26-37-62(68)71-57-43-45-64(6)56(53-57)39-40-58-60-42-41-59(55(5)36-34-35-54(3)4)65(60,7)46-44-61(58)64/h39,54-55,57-61,63,67H,8-38,40-53H2,1-7H3
• InChIKey: BINMFGNSYATVRW-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.68
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate (CID 177220045) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate.

What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate?

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate is CCCCCCCCCCCOC(CCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OCCCCCCCCCCC.

What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate?

The InChIKey is BINMFGNSYATVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H121NO5/c1-8-10-12-14-16-18-20-22-32-51-69-63(70-52-33-23-21-19-17-15-13-11-9-2)38-27-25-29-48-66(49-30-31-50-67)47-28-24-26-37-62(68)71-57-43-45-64(6)56(53-57)39-40-58-60-42-41-59(55(5)36-34-35-54(3)4)65(60,7)46-44-61(58)64/h39,54-55,57-61,63,67H,8-38,40-53H2,1-7H3.

What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate?

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate has a molecular weight of 996.68 g/mol, XLogP of 18.56, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 177220045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).