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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine

C57H101NO4 — CID 139515980

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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine

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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine (PubChem CID 139515980) has the molecular formula C57H101NO4 and a molecular weight of 864.44 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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine.

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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine
• PubChem CID: 139515980
• Molecular Formula: C57H101NO4
• Molecular Weight: 864.44 g/mol
• Exact Mass: 863.77
• 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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCC(C)(C)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/C57H101NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-38-60-45-51(44-58-37-36-55(4,5)46-58)62-42-40-59-39-41-61-50-32-34-57(7)49(43-50)28-30-52-53-31-29-48(27-24-23-26-47(2)3)56(53,6)35-33-54(52)57/h12-13,15-16,28,47-48,50-54H,8-11,14,17-27,29-46H2,1-7H3/b13-12-,16-15-/t48-,50-,51?,52-,53-,54-,56+,57-/m0/s1
• InChIKey: HCQBILGIGBFQMR-QTKAXZFTSA-N
• XLogP: 15.13
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.44
LogP ≤ 5	15.13
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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine?

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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine (CID 139515980) 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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine.

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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine?

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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCC(C)(C)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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine?

The InChIKey is HCQBILGIGBFQMR-QTKAXZFTSA-N. The full InChI is InChI=1S/C57H101NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-38-60-45-51(44-58-37-36-55(4,5)46-58)62-42-40-59-39-41-61-50-32-34-57(7)49(43-50)28-30-52-53-31-29-48(27-24-23-26-47(2)3)56(53,6)35-33-54(52)57/h12-13,15-16,28,47-48,50-54H,8-11,14,17-27,29-46H2,1-7H3/b13-12-,16-15-/t48-,50-,51?,52-,53-,54-,56+,57-/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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine?

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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine has a molecular weight of 864.44 g/mol, XLogP of 15.13, 32 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-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,3-dimethylpyrrolidine is sourced from PubChem (CID 139515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).