[3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C33H43NO17 — CID 598030

About [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 598030) has the molecular formula C33H43NO17 and a molecular weight of 725.70 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 598030
• Molecular Formula: C33H43NO17
• Molecular Weight: 725.70 g/mol
• Exact Mass: 725.25
• IUPAC Name: [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Nc2ccc(C)cc2)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C33H43NO17/c1-15-9-11-23(12-10-15)34-32-30(28(46-20(6)39)26(44-18(4)37)24(49-32)13-42-16(2)35)51-33-31(48-22(8)41)29(47-21(7)40)27(45-19(5)38)25(50-33)14-43-17(3)36/h9-12,24-34H,13-14H2,1-8H3
• InChIKey: MQUIEDBIZZKLOC-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 223.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.70
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 598030) is [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Nc2ccc(C)cc2)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is MQUIEDBIZZKLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO17/c1-15-9-11-23(12-10-15)34-32-30(28(46-20(6)39)26(44-18(4)37)24(49-32)13-42-16(2)35)51-33-31(48-22(8)41)29(47-21(7)40)27(45-19(5)38)25(50-33)14-43-17(3)36/h9-12,24-34H,13-14H2,1-8H3.

What are the key properties of [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 725.70 g/mol, XLogP of 1.03, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 598030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).