1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine

C61H107NO6 — CID 58391349

About 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine

1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine (PubChem CID 58391349) has the molecular formula C61H107NO6 and a molecular weight of 950.53 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine
• PubChem CID: 58391349
• Molecular Formula: C61H107NO6
• Molecular Weight: 950.53 g/mol
• Exact Mass: 949.81
• IUPAC Name: 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CC=CCC1)OCCOCCOCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C61H107NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-66-50-55(49-62-37-23-22-24-38-62)68-47-45-65-43-41-63-40-42-64-44-46-67-54-33-35-60(5)53(48-54)29-30-56-58-32-31-57(52(4)28-26-27-51(2)3)61(58,6)36-34-59(56)60/h11-12,14-15,22-23,29,51-52,54-59H,7-10,13,16-21,24-28,30-50H2,1-6H3/b12-11-,15-14-/t52-,54+,55?,56+,57-,58+,59+,60+,61-/m1/s1
• InChIKey: PLGQEMRPQCFSHN-DAJSKHEOSA-N
• XLogP: 14.94
• TPSA: 58.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.53
LogP ≤ 5	14.94
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-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine?

The IUPAC name of 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine (CID 58391349) is 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine.

What is the SMILES notation for 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine?

The canonical SMILES for 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CC=CCC1)OCCOCCOCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[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-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine?

The InChIKey is PLGQEMRPQCFSHN-DAJSKHEOSA-N. The full InChI is InChI=1S/C61H107NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-39-66-50-55(49-62-37-23-22-24-38-62)68-47-45-65-43-41-63-40-42-64-44-46-67-54-33-35-60(5)53(48-54)29-30-56-58-32-31-57(52(4)28-26-27-51(2)3)61(58,6)36-34-59(56)60/h11-12,14-15,22-23,29,51-52,54-59H,7-10,13,16-21,24-28,30-50H2,1-6H3/b12-11-,15-14-/t52-,54+,55?,56+,57-,58+,59+,60+,61-/m1/s1.

What are the key properties of 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine?

1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine has a molecular weight of 950.53 g/mol, XLogP of 14.94, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-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]ethoxy]ethoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 58391349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).