2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine

C53H95NO3 — CID 90917097

About 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine

2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine (PubChem CID 90917097) has the molecular formula C53H95NO3 and a molecular weight of 794.35 g/mol. Its IUPAC name is 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine.

Molecular Properties

• Compound Name: 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine
• PubChem CID: 90917097
• Molecular Formula: C53H95NO3
• Molecular Weight: 794.35 g/mol
• Exact Mass: 793.73
• IUPAC Name: 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C53H95NO3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-55-42-47(41-54(7)8)57-39-26-38-56-46-33-35-52(5)45(40-46)29-30-48-50-32-31-49(44(4)28-25-27-43(2)3)53(50,6)36-34-51(48)52/h13-14,16-17,29,43-44,46-51H,9-12,15,18-28,30-42H2,1-8H3/t44?,46-,47?,48?,49?,50?,51?,52-,53+/m0/s1
• InChIKey: NLZDSLZPUUIUGJ-WNNRAYMVSA-N
• XLogP: 14.58
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.35
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
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 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine?

The IUPAC name of 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine (CID 90917097) is 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine.

What is the SMILES notation for 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine?

The canonical SMILES for 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine is CCCCCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine?

The InChIKey is NLZDSLZPUUIUGJ-WNNRAYMVSA-N. The full InChI is InChI=1S/C53H95NO3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-55-42-47(41-54(7)8)57-39-26-38-56-46-33-35-52(5)45(40-46)29-30-48-50-32-31-49(44(4)28-25-27-43(2)3)53(50,6)36-34-51(48)52/h13-14,16-17,29,43-44,46-51H,9-12,15,18-28,30-42H2,1-8H3/t44?,46-,47?,48?,49?,50?,51?,52-,53+/m0/s1.

What are the key properties of 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine?

2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine has a molecular weight of 794.35 g/mol, XLogP of 14.58, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,10R,13R)-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]oxy]propoxy]-N,N-dimethyl-3-octadeca-9,12-dienoxypropan-1-amine is sourced from PubChem (CID 90917097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).