Analyte Name

2'-O-Acetylspiramycin I

CAS Number

89000-32-8

Molecular Formula

C45 H76 N2 O15

Molecular Weight

885.09

Accurate Mass

884.5246

SMILES

CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3OC(=O)C)N(C)C

InChI

InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)40(62-44-42(59-30(6)49)38(47(10)11)39(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)41(54-12)33(50)23-35(51)55-26(2)16-14-13-15-17-34(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,50,52-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33-,34+,36+,37+,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1

IUPAC

[(2S,3R,4S,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyloxan-3-yl] acetate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API

Product Format

Neat

Impurity Type

Intermediate

API Family

Spiramycin