[(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate

C32H38N2O18 — CID 102514581

About [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 102514581) has the molecular formula C32H38N2O18 and a molecular weight of 738.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 102514581
• Molecular Formula: C32H38N2O18
• Molecular Weight: 738.65 g/mol
• Exact Mass: 738.21
• IUPAC Name: [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O)O[C@@H]2COC(C)=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H38N2O18/c1-13(35)44-11-21-25(27(48-17(5)39)28(31(43)50-21)49-18(6)40)52-32-23(33-34-29(41)19-9-7-8-10-20(19)30(34)42)26(47-16(4)38)24(46-15(3)37)22(51-32)12-45-14(2)36/h7-10,21-28,31-33,43H,11-12H2,1-6H3/t21-,22-,23-,24-,25-,26-,27+,28-,31?,32+/m1/s1
• InChIKey: YQBDUDUNTHKYLV-CYMGPJIMSA-N
• XLogP: -1.16
• TPSA: 255.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.65
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate (CID 102514581) is [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O)O[C@@H]2COC(C)=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is YQBDUDUNTHKYLV-CYMGPJIMSA-N. The full InChI is InChI=1S/C32H38N2O18/c1-13(35)44-11-21-25(27(48-17(5)39)28(31(43)50-21)49-18(6)40)52-32-23(33-34-29(41)19-9-7-8-10-20(19)30(34)42)26(47-16(4)38)24(46-15(3)37)22(51-32)12-45-14(2)36/h7-10,21-28,31-33,43H,11-12H2,1-6H3/t21-,22-,23-,24-,25-,26-,27+,28-,31?,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 738.65 g/mol, XLogP of -1.16, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102514581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).