[(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C24H30N2O13S — CID 90479239

IUPAC[(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NS(=O)(=O)c1ccc(N(C(C)=O)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H30N2O13S/c1-12(27)25-40(33,34)19-9-7-18(8-10-19)26(13(2)28)24-23(38-17(6)32)22(37-16(5)31)21(36-15(4)30)20(39-24)11-35-14(3)29/h7-10,20-24H,11H2,1-6H3,(H,25,27)/t20-,21-,22+,23-,24-/m1/s1
InChIKeyHJAYHQKESVDQDQ-GNADVCDUSA-N
MW586.57 g/mol
LogP-0.05
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 90479239) has the molecular formula C24H30N2O13S and a molecular weight of 586.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID90479239
Molecular FormulaC24H30N2O13S
Molecular Weight586.57 g/mol
Exact Mass586.15
IUPAC Name[(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NS(=O)(=O)c1ccc(N(C(C)=O)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H30N2O13S/c1-12(27)25-40(33,34)19-9-7-18(8-10-19)26(13(2)28)24-23(38-17(6)32)22(37-16(5)31)21(36-15(4)30)20(39-24)11-35-14(3)29/h7-10,20-24H,11H2,1-6H3,(H,25,27)/t20-,21-,22+,23-,24-/m1/s1
InChIKeyHJAYHQKESVDQDQ-GNADVCDUSA-N
XLogP-0.05
TPSA197.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 90479239) is [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)NS(=O)(=O)c1ccc(N(C(C)=O)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is HJAYHQKESVDQDQ-GNADVCDUSA-N. The full InChI is InChI=1S/C24H30N2O13S/c1-12(27)25-40(33,34)19-9-7-18(8-10-19)26(13(2)28)24-23(38-17(6)32)22(37-16(5)31)21(36-15(4)30)20(39-24)11-35-14(3)29/h7-10,20-24H,11H2,1-6H3,(H,25,27)/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 586.57 g/mol, XLogP of -0.05, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[N-acetyl-4-(acetylsulfamoyl)anilino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90479239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).