4-Chloro-2-methyl-5-(methylsulfonyl)-benzoic Acid

Analyte Name

4-Chloro-2-methyl-5-(methylsulfonyl)-benzoic Acid

CAS Number

176309-00-5

Molecular Formula

C60 H78 N4 O32

Molecular Weight

1367.269

Accurate Mass

1366.46

SMILES

CC(=O)NC1[C@H](O[C@H]2C(COC(=O)C)O[C@@H](O[C@H]3C(COC(=O)C)O[C@@H](Oc4ccc5C(=CC(=O)Oc5c4)C)C(NC(=O)C)C3OC(=O)C)C(NC(=O)C)C2OC(=O)C)OC(COC(=O)C)[C@H](O[C@@H]6OC(COC(=O)C)[C@H](OC(=O)C)C(OC(=O)C)C6NC(=O)C)C1OC(=O)C

InChI

InChI=1S/C60H78N4O32/c1-23-17-44(78)89-39-18-37(15-16-38(23)39)88-57-45(61-24(2)65)54(85-34(12)75)50(41(90-57)20-80-29(7)70)94-59-47(63-26(4)67)56(87-36(14)77)52(43(92-59)22-82-31(9)72)96-60-48(64-27(5)68)55(86-35(13)76)51(42(93-60)21-81-30(8)71)95-58-46(62-25(3)66)53(84-33(11)74)49(83-32(10)73)40(91-58)19-79-28(6)69/h15-18,40-43,45-60H,19-22H2,1-14H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68)/t40?,41?,42?,43?,45?,46?,47?,48?,49-,50-,51-,52-,53?,54?,55?,56?,57+,58-,59-,60-/m0/s1

IUPAC

[(3R,6S)-5-acetamido-3-[(2S,5R)-3-acetamido-5-[(2S,5R)-3-acetamido-5-[(2S,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat