1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine

C57H103NO4 — CID 167029226

About 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine

1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine (PubChem CID 167029226) has the molecular formula C57H103NO4 and a molecular weight of 866.45 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine
• PubChem CID: 167029226
• Molecular Formula: C57H103NO4
• Molecular Weight: 866.45 g/mol
• Exact Mass: 865.79
• IUPAC Name: 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCCC1C)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C57H103NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38-60-45-51(44-58-37-25-28-48(58)5)62-42-40-59-39-41-61-50-33-35-56(6)49(43-50)29-30-52-54-32-31-53(47(4)27-24-26-46(2)3)57(54,7)36-34-55(52)56/h15-16,29,46-48,50-55H,8-14,17-28,30-45H2,1-7H3/b16-15-/t47-,48?,50+,51?,52+,53?,54?,55?,56+,57-/m1/s1
• InChIKey: VCYKRVWSDJJCPS-ROTYSKEPSA-N
• XLogP: 15.35
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.45
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine?

The IUPAC name of 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine (CID 167029226) is 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine.

What is the SMILES notation for 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine?

The canonical SMILES for 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine is CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCCC1C)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine?

The InChIKey is VCYKRVWSDJJCPS-ROTYSKEPSA-N. The full InChI is InChI=1S/C57H103NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38-60-45-51(44-58-37-25-28-48(58)5)62-42-40-59-39-41-61-50-33-35-56(6)49(43-50)29-30-52-54-32-31-53(47(4)27-24-26-46(2)3)57(54,7)36-34-55(52)56/h15-16,29,46-48,50-55H,8-14,17-28,30-45H2,1-7H3/b16-15-/t47-,48?,50+,51?,52+,53?,54?,55?,56+,57-/m1/s1.

What are the key properties of 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine?

1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine has a molecular weight of 866.45 g/mol, XLogP of 15.35, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-[(Z)-octadec-9-enoxy]propyl]-2-methylpyrrolidine is sourced from PubChem (CID 167029226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).