1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine

C55H97NO4 — CID 123529786

About 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine

1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine (PubChem CID 123529786) has the molecular formula C55H97NO4 and a molecular weight of 836.38 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine
• PubChem CID: 123529786
• Molecular Formula: C55H97NO4
• Molecular Weight: 836.38 g/mol
• Exact Mass: 835.74
• IUPAC Name: 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine
• SMILES: CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CC[C@H](CCCCC(C)C)C4CCC32)C1
• InChI: InChI=1S/C55H97NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-38-58-45-50(44-56-36-23-20-24-37-56)60-42-40-57-39-41-59-49-34-35-55(4)48(43-49)29-31-53-52-30-28-47(27-22-21-26-46(2)3)51(52)32-33-54(53)55/h9-10,12-13,29,46-47,49-54H,5-8,11,14-28,30-45H2,1-4H3/t47-,49-,50?,51?,52?,53?,54?,55-/m0/s1
• InChIKey: GYBVQPBYSXXXSE-DVPOSUFUSA-N
• XLogP: 14.49
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.38
LogP ≤ 5	14.49
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,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

The IUPAC name of 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine (CID 123529786) is 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine.

What is the SMILES notation for 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

The canonical SMILES for 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine is CCCCCC=CCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CC[C@H](CCCCC(C)C)C4CCC32)C1.

What is the InChIKey of 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

The InChIKey is GYBVQPBYSXXXSE-DVPOSUFUSA-N. The full InChI is InChI=1S/C55H97NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-38-58-45-50(44-56-36-23-20-24-37-56)60-42-40-57-39-41-59-49-34-35-55(4)48(43-49)29-31-53-52-30-28-47(27-22-21-26-46(2)3)51(52)32-33-54(53)55/h9-10,12-13,29,46-47,49-54H,5-8,11,14-28,30-45H2,1-4H3/t47-,49-,50?,51?,52?,53?,54?,55-/m0/s1.

What are the key properties of 1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine?

1-[2-[2-[2-[[(3S,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine has a molecular weight of 836.38 g/mol, XLogP of 14.49, 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,10R,17S)-10-methyl-17-(5-methylhexyl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]-3-octadeca-9,12-dienoxypropyl]piperidine is sourced from PubChem (CID 123529786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).