[(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-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane

C139H272F3N5O27 — CID 158333156

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-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane

[(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-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane (PubChem CID 158333156) has the molecular formula C139H272F3N5O27 and a molecular weight of 2502.71 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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane.

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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane
• PubChem CID: 158333156
• Molecular Formula: C139H272F3N5O27
• Molecular Weight: 2502.71 g/mol
• Exact Mass: 2501.00
• 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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane
• SMILES: C.CCC1O[C@H](OCCOCCOCCNC(=O)C(F)(F)F)C(C)[C@@H](C)[C@@H]1C.CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C)OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H122N2O9.C58H114N2O13.C18H32F3NO5.CH4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-41-69-49-51(70-42-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-72-58(66)60-39-35-33-34-38-53(62)59-40-43-67-44-45-68-46-47-71-57-56(65)55(64)54(63)52(48-61)73-57;1-5-15-13(3)12(2)14(4)16(27-15)26-11-10-25-9-8-24-7-6-22-17(23)18(19,20)21;/h55-59,61H,7-54H2,1-6H3,(H,63,65)(H,64,66);51-52,54-57,61,63-65H,3-50H2,1-2H3,(H,59,62)(H,60,66);12-16H,5-11H2,1-4H3,(H,22,23);1H4/t55-,56-,57?,58-,59?,61-;51-,52?,54+,55-,56?,57-;12-,13-,14?,15?,16-;/m000./s1
• InChIKey: GQGGVNLEZCORQT-CCKYDWLLSA-N
• XLogP: 30.96
• TPSA: 392.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 123
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2502.71
LogP ≤ 5	30.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane?

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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane (CID 158333156) 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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane.

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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane?

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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane is C.CCC1O[C@H](OCCOCCOCCNC(=O)C(F)(F)F)C(C)[C@@H](C)[C@@H]1C.CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C)OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane?

The InChIKey is GQGGVNLEZCORQT-CCKYDWLLSA-N. The full InChI is InChI=1S/C62H122N2O9.C58H114N2O13.C18H32F3NO5.CH4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-41-69-49-51(70-42-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-72-58(66)60-39-35-33-34-38-53(62)59-40-43-67-44-45-68-46-47-71-57-56(65)55(64)54(63)52(48-61)73-57;1-5-15-13(3)12(2)14(4)16(27-15)26-11-10-25-9-8-24-7-6-22-17(23)18(19,20)21;/h55-59,61H,7-54H2,1-6H3,(H,63,65)(H,64,66);51-52,54-57,61,63-65H,3-50H2,1-2H3,(H,59,62)(H,60,66);12-16H,5-11H2,1-4H3,(H,22,23);1H4/t55-,56-,57?,58-,59?,61-;51-,52?,54+,55-,56?,57-;12-,13-,14?,15?,16-;/m000./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-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane?

[(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-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane has a molecular weight of 2502.71 g/mol, XLogP of 30.96, 123 rotatable bonds, 9 hydrogen bond donors, and 27 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;[(2S)-2,3-dioctadecoxypropyl] N-[6-oxo-6-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexyl]carbamate;N-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide;methane is sourced from PubChem (CID 158333156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).