[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate

C65H121NO3 — CID 177220080

About [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate

[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate (PubChem CID 177220080) has the molecular formula C65H121NO3 and a molecular weight of 964.69 g/mol. Its IUPAC name is [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate.

Molecular Properties

• Compound Name: [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate
• PubChem CID: 177220080
• Molecular Formula: C65H121NO3
• Molecular Weight: 964.69 g/mol
• Exact Mass: 963.93
• IUPAC Name: [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate
• SMILES: CCCCCCCCCCC(CCCCCCCCCC)CCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1
• InChI: InChI=1S/C65H121NO3/c1-9-12-14-16-18-20-22-26-34-55(35-27-23-21-19-17-15-13-10-2)36-28-24-30-48-66(50-32-33-51-67)49-31-25-29-37-63(68)69-58-44-46-64(7)57(52-58)40-41-59-61-43-42-60(65(61,8)47-45-62(59)64)54(6)38-39-56(11-3)53(4)5/h40,53-56,58-62,67H,9-39,41-52H2,1-8H3
• InChIKey: QDUFAUHBCBFSCU-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 41
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.69
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate?

The IUPAC name of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate (CID 177220080) is [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate.

What is the SMILES notation for [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate?

The canonical SMILES for [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate is CCCCCCCCCCC(CCCCCCCCCC)CCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1.

What is the InChIKey of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate?

The InChIKey is QDUFAUHBCBFSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H121NO3/c1-9-12-14-16-18-20-22-26-34-55(35-27-23-21-19-17-15-13-10-2)36-28-24-30-48-66(50-32-33-51-67)49-31-25-29-37-63(68)69-58-44-46-64(7)57(52-58)40-41-59-61-43-42-60(65(61,8)47-45-62(59)64)54(6)38-39-56(11-3)53(4)5/h40,53-56,58-62,67H,9-39,41-52H2,1-8H3.

What are the key properties of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate?

[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate has a molecular weight of 964.69 g/mol, XLogP of 19.45, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 177220080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).