6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C48H81N3O23 — CID 89296914

About 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 89296914) has the molecular formula C48H81N3O23 and a molecular weight of 1068.17 g/mol. Its IUPAC name is 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 89296914
• Molecular Formula: C48H81N3O23
• Molecular Weight: 1068.17 g/mol
• Exact Mass: 1067.53
• IUPAC Name: 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCC1C(CO)OC(COCC2C(C)OC(COCCC3C(=O)C(C)OC(COC)C3NC(C)=O)C(NC(C)=O)C2OCC2OC(C(=O)O)C(COCC3OC(C)C(O)C(O)C3NC(C)=O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C48H81N3O23/c1-9-26-30(12-52)73-34(43(60)41(26)58)18-67-13-28-20(2)70-33(16-66-11-10-27-36(49-23(5)53)31(15-65-8)71-21(3)39(27)56)38(51-25(7)55)46(28)69-19-35-44(61)42(59)29(47(74-35)48(63)64)14-68-17-32-37(50-24(6)54)45(62)40(57)22(4)72-32/h20-22,26-38,40-47,52,57-62H,9-19H2,1-8H3,(H,49,53)(H,50,54)(H,51,55)(H,63,64)
• InChIKey: RALLIHFPMFVALB-UHFFFAOYSA-N
• XLogP: -4.45
• TPSA: 375.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.17
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 89296914) is 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CCC1C(CO)OC(COCC2C(C)OC(COCCC3C(=O)C(C)OC(COC)C3NC(C)=O)C(NC(C)=O)C2OCC2OC(C(=O)O)C(COCC3OC(C)C(O)C(O)C3NC(C)=O)C(O)C2O)C(O)C1O.

What is the InChIKey of 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is RALLIHFPMFVALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H81N3O23/c1-9-26-30(12-52)73-34(43(60)41(26)58)18-67-13-28-20(2)70-33(16-66-11-10-27-36(49-23(5)53)31(15-65-8)71-21(3)39(27)56)38(51-25(7)55)46(28)69-19-35-44(61)42(59)29(47(74-35)48(63)64)14-68-17-32-37(50-24(6)54)45(62)40(57)22(4)72-32/h20-22,26-38,40-47,52,57-62H,9-19H2,1-8H3,(H,49,53)(H,50,54)(H,51,55)(H,63,64).

What are the key properties of 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1068.17 g/mol, XLogP of -4.45, 24 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 89296914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).