1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine

C57H101NO4 — CID 165387755

About 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine

1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine (PubChem CID 165387755) has the molecular formula C57H101NO4 and a molecular weight of 864.44 g/mol. Its IUPAC name is 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine.

Molecular Properties

• Compound Name: 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine
• PubChem CID: 165387755
• Molecular Formula: C57H101NO4
• Molecular Weight: 864.44 g/mol
• Exact Mass: 863.77
• IUPAC Name: 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCOCC(CN1CCC(C)(C)C1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C57H101NO4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37-60-44-50(43-58-36-35-54(5,6)45-58)62-41-39-59-38-40-61-49-30-33-55(7)48(42-49)29-32-57(9)52-28-27-51(47(4)26-24-25-46(2)3)56(52,8)34-31-53(55)57/h14-15,17-18,29,46-47,49-53H,10-13,16,19-28,30-45H2,1-9H3/b15-14-,18-17-/t47-,49+,50?,51-,52-,53-,55+,56-,57+/m1/s1
• InChIKey: LWTXUHANUNBCIL-SYXRSFEVSA-N
• XLogP: 14.99
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.44
LogP ≤ 5	14.99
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-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine?

The IUPAC name of 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine (CID 165387755) is 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine.

What is the SMILES notation for 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine?

The canonical SMILES for 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine is CCCCC/C=C\C/C=C\CCCCCCOCC(CN1CCC(C)(C)C1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine?

The InChIKey is LWTXUHANUNBCIL-SYXRSFEVSA-N. The full InChI is InChI=1S/C57H101NO4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37-60-44-50(43-58-36-35-54(5,6)45-58)62-41-39-59-38-40-61-49-30-33-55(7)48(42-49)29-32-57(9)52-28-27-51(47(4)26-24-25-46(2)3)56(52,8)34-31-53(55)57/h14-15,17-18,29,46-47,49-53H,10-13,16,19-28,30-45H2,1-9H3/b15-14-,18-17-/t47-,49+,50?,51-,52-,53-,55+,56-,57+/m1/s1.

What are the key properties of 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine?

1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine has a molecular weight of 864.44 g/mol, XLogP of 14.99, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]propyl]-3,3-dimethylpyrrolidine is sourced from PubChem (CID 165387755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).