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

C45H59NO25 — CID 598027

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

[3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate (PubChem CID 598027) has the molecular formula C45H59NO25 and a molecular weight of 1013.95 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
• PubChem CID: 598027
• Molecular Formula: C45H59NO25
• Molecular Weight: 1013.95 g/mol
• Exact Mass: 1013.34
• IUPAC Name: [3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Nc2ccc(C)cc2)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C45H59NO25/c1-19-12-14-30(15-13-19)46-43-40(64-27(9)54)37(34(60-23(5)50)31(67-43)16-57-20(2)47)70-45-42(66-29(11)56)39(36(62-25(7)52)33(69-45)18-59-22(4)49)71-44-41(65-28(10)55)38(63-26(8)53)35(61-24(6)51)32(68-44)17-58-21(3)48/h12-15,31-46H,16-18H2,1-11H3
• InChIKey: PRGZSQJPRWOQRZ-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 321.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.95
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate (CID 598027) is [3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Nc2ccc(C)cc2)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2OC(C)=O)C1OC(C)=O.

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

The InChIKey is PRGZSQJPRWOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59NO25/c1-19-12-14-30(15-13-19)46-43-40(64-27(9)54)37(34(60-23(5)50)31(67-43)16-57-20(2)47)70-45-42(66-29(11)56)39(36(62-25(7)52)33(69-45)18-59-22(4)49)71-44-41(65-28(10)55)38(63-26(8)53)35(61-24(6)51)32(68-44)17-58-21(3)48/h12-15,31-46H,16-18H2,1-11H3.

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

[3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate has a molecular weight of 1013.95 g/mol, XLogP of 0.56, 19 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 598027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).