[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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate

C60H111NO5 — CID 177220096

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-[7,7-dioctoxyheptyl(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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate (PubChem CID 177220096) has the molecular formula C60H111NO5 and a molecular weight of 926.55 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-[7,7-dioctoxyheptyl(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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate
• PubChem CID: 177220096
• Molecular Formula: C60H111NO5
• Molecular Weight: 926.55 g/mol
• Exact Mass: 925.85
• 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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate
• SMILES: CCCCCCCCOC(CCCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OCCCCCCCC
• InChI: InChI=1S/C60H111NO5/c1-8-10-12-14-18-27-46-64-58(65-47-28-19-15-13-11-9-2)33-22-16-17-23-42-61(44-25-26-45-62)43-24-20-21-32-57(63)66-52-38-40-59(6)51(48-52)34-35-53-55-37-36-54(50(5)31-29-30-49(3)4)60(55,7)41-39-56(53)59/h34,49-50,52-56,58,62H,8-33,35-48H2,1-7H3
• InChIKey: WZFRKDQSCOJXEI-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.55
LogP ≤ 5	16.61
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-[7,7-dioctoxyheptyl(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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate (CID 177220096) 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-[7,7-dioctoxyheptyl(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-[7,7-dioctoxyheptyl(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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate is CCCCCCCCOC(CCCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OCCCCCCCC.

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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate?

The InChIKey is WZFRKDQSCOJXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H111NO5/c1-8-10-12-14-18-27-46-64-58(65-47-28-19-15-13-11-9-2)33-22-16-17-23-42-61(44-25-26-45-62)43-24-20-21-32-57(63)66-52-38-40-59(6)51(48-52)34-35-53-55-37-36-54(50(5)31-29-30-49(3)4)60(55,7)41-39-56(53)59/h34,49-50,52-56,58,62H,8-33,35-48H2,1-7H3.

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-[7,7-dioctoxyheptyl(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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate has a molecular weight of 926.55 g/mol, XLogP of 16.61, 39 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-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 177220096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).