[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

C31H41N3O17S — CID 11967108

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COC(C)=O)O[C@H]1S(=O)(=O)c1ccccn1
InChIInChI=1S/C31H41N3O17S/c1-14(35)33-24-28(47-19(6)40)26(46-18(5)39)21(12-44-16(3)37)49-30(24)51-27-22(13-45-17(4)38)50-31(52(42,43)23-10-8-9-11-32-23)25(34-15(2)36)29(27)48-20(7)41/h8-11,21-22,24-31H,12-13H2,1-7H3,(H,33,35)(H,34,36)/t21-,22-,24-,25-,26-,27-,28-,29-,30+,31+/m1/s1
InChIKeyPEDAWUUCRMFCAC-WRTQVSDSSA-N
MW759.74 g/mol
LogP-1.38
Rot. Bonds13

About [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 11967108) has the molecular formula C31H41N3O17S and a molecular weight of 759.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID11967108
Molecular FormulaC31H41N3O17S
Molecular Weight759.74 g/mol
Exact Mass759.22
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COC(C)=O)O[C@H]1S(=O)(=O)c1ccccn1
InChIInChI=1S/C31H41N3O17S/c1-14(35)33-24-28(47-19(6)40)26(46-18(5)39)21(12-44-16(3)37)49-30(24)51-27-22(13-45-17(4)38)50-31(52(42,43)23-10-8-9-11-32-23)25(34-15(2)36)29(27)48-20(7)41/h8-11,21-22,24-31H,12-13H2,1-7H3,(H,33,35)(H,34,36)/t21-,22-,24-,25-,26-,27-,28-,29-,30+,31+/m1/s1
InChIKeyPEDAWUUCRMFCAC-WRTQVSDSSA-N
XLogP-1.38
TPSA264.42 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.74
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 11967108) is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COC(C)=O)O[C@H]1S(=O)(=O)c1ccccn1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is PEDAWUUCRMFCAC-WRTQVSDSSA-N. The full InChI is InChI=1S/C31H41N3O17S/c1-14(35)33-24-28(47-19(6)40)26(46-18(5)39)21(12-44-16(3)37)49-30(24)51-27-22(13-45-17(4)38)50-31(52(42,43)23-10-8-9-11-32-23)25(34-15(2)36)29(27)48-20(7)41/h8-11,21-22,24-31H,12-13H2,1-7H3,(H,33,35)(H,34,36)/t21-,22-,24-,25-,26-,27-,28-,29-,30+,31+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 759.74 g/mol, XLogP of -1.38, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11967108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).