3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide

C78H136N4O56 — CID 90853918

About 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide

3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide (PubChem CID 90853918) has the molecular formula C78H136N4O56 and a molecular weight of 2025.92 g/mol. Its IUPAC name is 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide
• PubChem CID: 90853918
• Molecular Formula: C78H136N4O56
• Molecular Weight: 2025.92 g/mol
• Exact Mass: 2024.79
• IUPAC Name: 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide
• SMILES: CNC(=O)CCOCC(COCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)(COCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C78H136N4O56/c1-79-38(89)2-9-117-25-78(26-118-10-3-39(90)80-6-13-121-72-63(114)66(136-75-60(111)54(105)45(96)32(19-86)130-75)48(99)35(133-72)22-124-69-57(108)51(102)42(93)29(16-83)127-69,27-119-11-4-40(91)81-7-14-122-73-64(115)67(137-76-61(112)55(106)46(97)33(20-87)131-76)49(100)36(134-73)23-125-70-58(109)52(103)43(94)30(17-84)128-70)28-120-12-5-41(92)82-8-15-123-74-65(116)68(138-77-62(113)56(107)47(98)34(21-88)132-77)50(101)37(135-74)24-126-71-59(110)53(104)44(95)31(18-85)129-71/h29-37,42-77,83-88,93-116H,2-28H2,1H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)
• InChIKey: KBINWGFSPNEDOZ-UHFFFAOYSA-N
• XLogP: -22.91
• TPSA: 926.36 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 56
• Rotatable Bonds: 53
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2025.92
LogP ≤ 5	-22.91
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide?

The IUPAC name of 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide (CID 90853918) is 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide.

What is the SMILES notation for 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide?

The canonical SMILES for 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide is CNC(=O)CCOCC(COCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)(COCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.

What is the InChIKey of 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide?

The InChIKey is KBINWGFSPNEDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H136N4O56/c1-79-38(89)2-9-117-25-78(26-118-10-3-39(90)80-6-13-121-72-63(114)66(136-75-60(111)54(105)45(96)32(19-86)130-75)48(99)35(133-72)22-124-69-57(108)51(102)42(93)29(16-83)127-69,27-119-11-4-40(91)81-7-14-122-73-64(115)67(137-76-61(112)55(106)46(97)33(20-87)131-76)49(100)36(134-73)23-125-70-58(109)52(103)43(94)30(17-84)128-70)28-120-12-5-41(92)82-8-15-123-74-65(116)68(138-77-62(113)56(107)47(98)34(21-88)132-77)50(101)37(135-74)24-126-71-59(110)53(104)44(95)31(18-85)129-71/h29-37,42-77,83-88,93-116H,2-28H2,1H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92).

What are the key properties of 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide?

3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide has a molecular weight of 2025.92 g/mol, XLogP of -22.91, 53 rotatable bonds, 34 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propoxy]-N-methylpropanamide is sourced from PubChem (CID 90853918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).