1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine

C58H105NO4 — CID 155199682

About 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine

1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine (PubChem CID 155199682) has the molecular formula C58H105NO4 and a molecular weight of 880.48 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine
• PubChem CID: 155199682
• Molecular Formula: C58H105NO4
• Molecular Weight: 880.48 g/mol
• Exact Mass: 879.80
• IUPAC Name: 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCC(CCC)C1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C58H105NO4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-39-61-47-53(46-59-38-35-49(45-59)26-8-2)63-43-41-60-40-42-62-52-33-36-58(6)51(44-52)29-31-54-55-32-30-50(28-24-23-27-48(3)4)57(55,5)37-34-56(54)58/h15-16,29,48-50,52-56H,7-14,17-28,30-47H2,1-6H3/b16-15-/t49?,50-,52-,53?,54-,55-,56-,57+,58-/m0/s1
• InChIKey: YAYJNVBLJJBBPT-GPNMJWDISA-N
• XLogP: 15.74
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.48
LogP ≤ 5	15.74
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,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine?

The IUPAC name of 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine (CID 155199682) is 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine.

What is the SMILES notation for 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine?

The canonical SMILES for 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine is CCCCCCCC/C=C\CCCCCCCCOCC(CN1CCC(CCC)C1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine?

The InChIKey is YAYJNVBLJJBBPT-GPNMJWDISA-N. The full InChI is InChI=1S/C58H105NO4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-39-61-47-53(46-59-38-35-49(45-59)26-8-2)63-43-41-60-40-42-62-52-33-36-58(6)51(44-52)29-31-54-55-32-30-50(28-24-23-27-48(3)4)57(55,5)37-34-56(54)58/h15-16,29,48-50,52-56H,7-14,17-28,30-47H2,1-6H3/b16-15-/t49?,50-,52-,53?,54-,55-,56-,57+,58-/m0/s1.

What are the key properties of 1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine?

1-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine has a molecular weight of 880.48 g/mol, XLogP of 15.74, 35 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,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-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]-3-propylpyrrolidine is sourced from PubChem (CID 155199682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).