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Substance Name: Avoparcin-beta
RN: 73957-87-6
UNII: W47D7146JL
InChIKey: CASDGWYZIKZSQE-ZUWMJMDKSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C89-H101-Cl2-N9-O36

Molecular Weight

  • 1943.7099
 
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Names and Synonyms

Name of Substance

  • Avoparcin-beta

Synonyms

  • Avoparcin beta
  • BRN 5698675
  • EINECS 277-651-4
  • UNII-W47D7146JL

Systematic Name

  • Avoparcin alpha, 49-chloro-

Registry Numbers

CAS Registry Number

  • 73957-87-6

FDA UNII

  • W47D7146JL

System Generated Number

  • 0073957876

Structure Descriptors

InChI

1S/C89H101Cl2N9O36/c1-30-67(107)46(92)25-58(125-30)131-52-27-53-45(91)19-37(52)20-48-80(117)99-65(86(123)124)43-23-39(103)24-51(106)60(43)42-17-35(9-15-49(42)104)62(82(119)95-48)96-84(121)64-38-21-54(78(55(22-38)130-53)136-89-79(74(114)71(111)57(29-102)133-89)134-59-26-47(93)68(108)31(2)126-59)128-40-13-7-34(8-14-40)77(135-88-76(116)73(113)70(110)56(28-101)132-88)66(85(122)97-63(83(120)98-64)36-10-16-50(105)44(90)18-36)100-81(118)61(94-4)33-5-11-41(12-6-33)129-87-75(115)72(112)69(109)32(3)127-87/h5-19,21-24,27,30-32,46-48,56-59,61-77,79,87-89,94,101-116H,20,25-26,28-29,92-93H2,1-4H3,(H,95,119)(H,96,121)(H,97,122)(H,98,120)(H,99,117)(H,100,118)(H,123,124)/t30-,31-,32-,46+,47+,48-,56-,57+,58-,59-,61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74-,75+,76+,77+,79+,87-,88-,89-/m0/s1

InChIKey

CASDGWYZIKZSQE-ZUWMJMDKSA-N

Smiles

C[C@H]1[C@@H]([C@@H](C[C@@H](O1)Oc2cc3c(cc2C[C@H]4C(=O)N[C@H](c5cc(cc(c5-c6cc(ccc6O)[C@H](C(=O)N4)NC(=O)[C@H]7c8cc(c(c(c8)O3)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)N)Oc1ccc(cc1)[C@H]([C@H](C(=O)N[C@H](C(=O)N7)c1ccc(c(c1)Cl)O)NC(=O)[C@H](c1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)NC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)C(=O)O)Cl)N)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 40, Pg. 946, 1987.