[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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate

C38H65NO6 — CID 166587338

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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate

[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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate (PubChem CID 166587338) has the molecular formula C38H65NO6 and a molecular weight of 631.94 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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate.

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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 166587338
• Molecular Formula: C38H65NO6
• Molecular Weight: 631.94 g/mol
• Exact Mass: 631.48
• 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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate
• SMILES: CNC(=O)CCOCCOCCOCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C38H65NO6/c1-27(2)8-7-9-28(3)32-12-13-33-31-11-10-29-26-30(14-18-37(29,4)34(31)15-19-38(32,33)5)45-36(41)17-21-43-23-25-44-24-22-42-20-16-35(40)39-6/h10,27-28,30-34H,7-9,11-26H2,1-6H3,(H,39,40)
• InChIKey: DEZLJCPZEYWAOC-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.94
LogP ≤ 5	7.52
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': '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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate?

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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate (CID 166587338) 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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate.

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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate?

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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate is CNC(=O)CCOCCOCCOCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The InChIKey is DEZLJCPZEYWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65NO6/c1-27(2)8-7-9-28(3)32-12-13-33-31-11-10-29-26-30(14-18-37(29,4)34(31)15-19-38(32,33)5)45-36(41)17-21-43-23-25-44-24-22-42-20-16-35(40)39-6/h10,27-28,30-34H,7-9,11-26H2,1-6H3,(H,39,40).

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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate?

[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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate has a molecular weight of 631.94 g/mol, XLogP of 7.52, 18 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] 3-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 166587338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).