CAS 144331-28-2 | Erythromycin, (2E)-2-butenedioate (1:1) (salt) (9CI) | CAS Number 144331-28-2

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144331-28-2 | Erythromycin, (2E)-2-butenedioate (1:1) (salt) (9CI)

CAS No: 144331-28-2 Catalog No: AG001JCM MDL No:

Product Description

Catalog Number:

AG001JCM

Chemical Name:

Erythromycin, (2E)-2-butenedioate (1:1) (salt) (9CI)

CAS Number:

144331-28-2

Molecular Formula:

C41H71NO17

Molecular Weight:

849.9989

IUPAC Name:

(E)-but-2-enedioic acid;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

InChI:

InChI=1S/C37H67NO13.C4H4O4/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;5-3(6)1-2-4(7)8/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1

InChI Key:

AFWGHSXNGWVDRI-STEFZQRDSA-N

SMILES:

OC(=O)C=CC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@@]1(C)O)O)C)C)(C)O