[(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate

C62H122N2O9 — CID 90245357

About [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate

[(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate (PubChem CID 90245357) has the molecular formula C62H122N2O9 and a molecular weight of 1039.66 g/mol. Its IUPAC name is [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
• PubChem CID: 90245357
• Molecular Formula: C62H122N2O9
• Molecular Weight: 1039.66 g/mol
• Exact Mass: 1038.92
• IUPAC Name: [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H122N2O9/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-46-69-53-58(70-47-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2)54-72-62(66)64-44-40-38-39-43-60(65)63-45-48-67-49-50-68-51-52-71-61-57(6)55(4)56(5)59(9-3)73-61/h55-59,61H,7-54H2,1-6H3,(H,63,65)(H,64,66)/t55-,56-,57?,58-,59?,61-/m0/s1
• InChIKey: KGISFOGEMHVJJJ-ZZVFSURHSA-N
• XLogP: 16.41
• TPSA: 122.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.66
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

The IUPAC name of [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate (CID 90245357) is [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

The canonical SMILES for [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate is CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

The InChIKey is KGISFOGEMHVJJJ-ZZVFSURHSA-N. The full InChI is InChI=1S/C62H122N2O9/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-46-69-53-58(70-47-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2)54-72-62(66)64-44-40-38-39-43-60(65)63-45-48-67-49-50-68-51-52-71-61-57(6)55(4)56(5)59(9-3)73-61/h55-59,61H,7-54H2,1-6H3,(H,63,65)(H,64,66)/t55-,56-,57?,58-,59?,61-/m0/s1.

What are the key properties of [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

[(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate has a molecular weight of 1039.66 g/mol, XLogP of 16.41, 56 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 90245357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).