1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine

C62H111NO6 — CID 88931912

About 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine

1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine (PubChem CID 88931912) has the molecular formula C62H111NO6 and a molecular weight of 966.57 g/mol. Its IUPAC name is 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine
• PubChem CID: 88931912
• Molecular Formula: C62H111NO6
• Molecular Weight: 966.57 g/mol
• Exact Mass: 965.84
• IUPAC Name: 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCC1)OCCOCCOCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@]2(C)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]32C)C1
• InChI: InChI=1S/C62H111NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-40-67-51-56(50-63-38-24-25-39-63)69-48-46-66-44-42-64-41-43-65-45-47-68-55-32-34-59(5)54(49-55)30-31-58-61(7)35-33-57(53(4)29-27-28-52(2)3)60(61,6)36-37-62(58,59)8/h13-14,16-17,30,52-53,55-58H,9-12,15,18-29,31-51H2,1-8H3/b14-13-,17-16-/t53-,55+,56?,57-,58+,59+,60-,61+,62+/m1/s1
• InChIKey: UCSXPIARVQCDCV-YXSLTYLQSA-N
• XLogP: 15.55
• TPSA: 58.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.57
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine?

The IUPAC name of 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine (CID 88931912) is 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine.

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

The canonical SMILES for 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCC1)OCCOCCOCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@]2(C)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]32C)C1.

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

The InChIKey is UCSXPIARVQCDCV-YXSLTYLQSA-N. The full InChI is InChI=1S/C62H111NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-40-67-51-56(50-63-38-24-25-39-63)69-48-46-66-44-42-64-41-43-65-45-47-68-55-32-34-59(5)54(49-55)30-31-58-61(7)35-33-57(53(4)29-27-28-52(2)3)60(61,6)36-37-62(58,59)8/h13-14,16-17,30,52-53,55-58H,9-12,15,18-29,31-51H2,1-8H3/b14-13-,17-16-/t53-,55+,56?,57-,58+,59+,60-,61+,62+/m1/s1.

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

1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine has a molecular weight of 966.57 g/mol, XLogP of 15.55, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[2-[2-[2-[2-[[(3S,8S,9S,10S,13R,14S,17R)-9,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidine is sourced from PubChem (CID 88931912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).