[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C34H42N4O19S — CID 24823136

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H42N4O19S/c1-15(39)48-13-25-28(57-34-32(54-21(7)45)30(52-19(5)43)27(50-17(3)41)26(56-34)14-49-16(2)40)29(51-18(4)42)31(53-20(6)44)33(55-25)38-12-24(36-37-38)22-8-10-23(11-9-22)58(35,46)47/h8-12,25-34H,13-14H2,1-7H3,(H2,35,46,47)/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyZPJZSTKOPDWFIV-CCHDLNLLSA-N
MW842.79 g/mol
LogP-0.62
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 24823136) has the molecular formula C34H42N4O19S and a molecular weight of 842.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID24823136
Molecular FormulaC34H42N4O19S
Molecular Weight842.79 g/mol
Exact Mass842.22
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H42N4O19S/c1-15(39)48-13-25-28(57-34-32(54-21(7)45)30(52-19(5)43)27(50-17(3)41)26(56-34)14-49-16(2)40)29(51-18(4)42)31(53-20(6)44)33(55-25)38-12-24(36-37-38)22-8-10-23(11-9-22)58(35,46)47/h8-12,25-34H,13-14H2,1-7H3,(H2,35,46,47)/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyZPJZSTKOPDWFIV-CCHDLNLLSA-N
XLogP-0.62
TPSA302.66 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.79
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 24823136) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ZPJZSTKOPDWFIV-CCHDLNLLSA-N. The full InChI is InChI=1S/C34H42N4O19S/c1-15(39)48-13-25-28(57-34-32(54-21(7)45)30(52-19(5)43)27(50-17(3)41)26(56-34)14-49-16(2)40)29(51-18(4)42)31(53-20(6)44)33(55-25)38-12-24(36-37-38)22-8-10-23(11-9-22)58(35,46)47/h8-12,25-34H,13-14H2,1-7H3,(H2,35,46,47)/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 842.79 g/mol, XLogP of -0.62, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 24823136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).