[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C28H39NO20S — CID 44568245

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[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/C28H39NO20S/c1-11(30)40-8-18-21(42-13(3)32)23(43-14(4)33)25(45-16(6)35)27(47-18)49-22-19(9-41-12(2)31)48-28(50(38,39)10-20(29)37)26(46-17(7)36)24(22)44-15(5)34/h18-19,21-28H,8-10H2,1-7H3,(H2,29,37)/t18-,19-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyZFKNQTUHVDEZMT-ISOVRWNUSA-N
MW741.67 g/mol
LogP-2.49
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 44568245) has the molecular formula C28H39NO20S and a molecular weight of 741.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID44568245
Molecular FormulaC28H39NO20S
Molecular Weight741.67 g/mol
Exact Mass741.18
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[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/C28H39NO20S/c1-11(30)40-8-18-21(42-13(3)32)23(43-14(4)33)25(45-16(6)35)27(47-18)49-22-19(9-41-12(2)31)48-28(50(38,39)10-20(29)37)26(46-17(7)36)24(22)44-15(5)34/h18-19,21-28H,8-10H2,1-7H3,(H2,29,37)/t18-,19-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyZFKNQTUHVDEZMT-ISOVRWNUSA-N
XLogP-2.49
TPSA289.02 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.67
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1s)-2,3,6-Tri-O-Acetyl-1,5-Anhydro-1-Sulfamoyl-4-O-(2,3,4,6-Tetra-O-Acetyl-Beta-D-Galactopyranosyl)-D-Glucitol
CID 42597615
Glc2Ac3Ac4Ac6Ac(a1-4)Glc2Ac3Ac6Ac(b)-SO2NH2
CID 42598921
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 44568233
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 44568234
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 44568235
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate
CID 44568239
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate
CID 44568240
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 44568244
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 44568246
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate
CID 44568273
[(2R,3R,4S,5R,6S)-3,4,5-triacetoxy-6-(2-amino-2-oxo-ethyl)sulfonyloxy-tetrahydropyran-2-yl]methyl acetate
CID 49771484
[(2R,3S,4S,5R,6S)-3,4,5-triacetoxy-6-(2-amino-2-oxo-ethyl)sulfonyloxy-tetrahydropyran-2-yl]methyl acetate
CID 49771486

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 44568245) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[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,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ZFKNQTUHVDEZMT-ISOVRWNUSA-N. The full InChI is InChI=1S/C28H39NO20S/c1-11(30)40-8-18-21(42-13(3)32)23(43-14(4)33)25(45-16(6)35)27(47-18)49-22-19(9-41-12(2)31)48-28(50(38,39)10-20(29)37)26(46-17(7)36)24(22)44-15(5)34/h18-19,21-28H,8-10H2,1-7H3,(H2,29,37)/t18-,19-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 741.67 g/mol, XLogP of -2.49, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)sulfonyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 44568245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).