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

C32H41NO17 — CID 598037

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

[4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 598037) has the molecular formula C32H41NO17 and a molecular weight of 711.67 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 598037
• Molecular Formula: C32H41NO17
• Molecular Weight: 711.67 g/mol
• Exact Mass: 711.24
• IUPAC Name: [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Nc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C32H41NO17/c1-15(34)41-13-23-26(27(44-18(4)37)29(46-20(6)39)31(48-23)33-22-11-9-8-10-12-22)50-32-30(47-21(7)40)28(45-19(5)38)25(43-17(3)36)24(49-32)14-42-16(2)35/h8-12,23-33H,13-14H2,1-7H3
• InChIKey: RKLVWXMJOGRZAN-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 223.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.67
LogP ≤ 5	0.72
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 [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 598037) is [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Nc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is RKLVWXMJOGRZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO17/c1-15(34)41-13-23-26(27(44-18(4)37)29(46-20(6)39)31(48-23)33-22-11-9-8-10-12-22)50-32-30(47-21(7)40)28(45-19(5)38)25(43-17(3)36)24(49-32)14-42-16(2)35/h8-12,23-33H,13-14H2,1-7H3.

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

[4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 711.67 g/mol, XLogP of 0.72, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-anilino-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).