3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide

C74H134N6O43 — CID 158867777

About 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide

3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide (PubChem CID 158867777) has the molecular formula C74H134N6O43 and a molecular weight of 1795.89 g/mol. Its IUPAC name is 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide.

Molecular Properties

• Compound Name: 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide
• PubChem CID: 158867777
• Molecular Formula: C74H134N6O43
• Molecular Weight: 1795.89 g/mol
• Exact Mass: 1794.85
• IUPAC Name: 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide
• SMILES: CCNC(=O)CCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.CCNC(=O)CCOCC(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](C)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C44H80N4O25.C30H54N2O18/c1-3-45-29(52)4-11-64-21-44(22-65-12-5-30(53)46-8-15-68-41-34(57)25(2)33(56)26(18-49)71-41,23-66-13-6-31(54)47-9-16-69-42-39(62)37(60)35(58)27(19-50)72-42)24-67-14-7-32(55)48-10-17-70-43-40(63)38(61)36(59)28(20-51)73-43;1-2-31-17(35)7-5-3-4-6-8-18(36)32-9-10-45-29-26(44)27(50-30-25(43)23(41)20(38)15(12-34)48-30)21(39)16(49-29)13-46-28-24(42)22(40)19(37)14(11-33)47-28/h25-28,33-43,49-51,56-63H,3-24H2,1-2H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55);14-16,19-30,33-34,37-44H,2-13H2,1H3,(H,31,35)(H,32,36)/t25-,26+,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-;14-,15-,16-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-/m01/s1
• InChIKey: JBLOEFJYMNYYAP-MSLBXINHSA-N
• XLogP: -14.15
• TPSA: 747.11 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 43
• Rotatable Bonds: 55
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.89
LogP ≤ 5	-14.15
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide?

The IUPAC name of 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide (CID 158867777) is 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide.

What is the SMILES notation for 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide?

The canonical SMILES for 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide is CCNC(=O)CCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.CCNC(=O)CCOCC(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](C)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide?

The InChIKey is JBLOEFJYMNYYAP-MSLBXINHSA-N. The full InChI is InChI=1S/C44H80N4O25.C30H54N2O18/c1-3-45-29(52)4-11-64-21-44(22-65-12-5-30(53)46-8-15-68-41-34(57)25(2)33(56)26(18-49)71-41,23-66-13-6-31(54)47-9-16-69-42-39(62)37(60)35(58)27(19-50)72-42)24-67-14-7-32(55)48-10-17-70-43-40(63)38(61)36(59)28(20-51)73-43;1-2-31-17(35)7-5-3-4-6-8-18(36)32-9-10-45-29-26(44)27(50-30-25(43)23(41)20(38)15(12-34)48-30)21(39)16(49-29)13-46-28-24(42)22(40)19(37)14(11-33)47-28/h25-28,33-43,49-51,56-63H,3-24H2,1-2H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55);14-16,19-30,33-34,37-44H,2-13H2,1H3,(H,31,35)(H,32,36)/t25-,26+,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-;14-,15-,16-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-/m01/s1.

What are the key properties of 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide?

3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide has a molecular weight of 1795.89 g/mol, XLogP of -14.15, 55 rotatable bonds, 27 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]-N-ethylpropanamide;N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-ethyloctanediamide is sourced from PubChem (CID 158867777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).