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Substance Name: Avoparcin-alpha
RN: 73957-86-5
UNII: I4J49AU691
InChIKey: JWFVWARSGMYXRN-HTQQBIQNSA-N

Molecular Formula

  • C89-H102-Cl-N9-O36

Molecular Weight

  • 1909.2648
 
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Names and Synonyms

Name of Substance

  • Avoparcin-alpha

Synonyms

  • EINECS 277-650-9
  • UNII-I4J49AU691

Systematic Name

  • Avoparcin alpha

Registry Numbers

CAS Registry Number

  • 73957-86-5

FDA UNII

  • I4J49AU691

System Generated Number

  • 0073957865

Structure Descriptors

InChI

1S/C89H102ClN9O36/c1-31-67(106)47(91)26-58(124-31)130-52-28-53-46(90)20-38(52)21-49-80(116)98-65(86(122)123)45-24-41(103)25-51(105)60(45)44-19-37(11-18-50(44)104)63(82(118)94-49)96-84(120)64-39-22-54(78(55(23-39)129-53)135-89-79(74(113)71(110)57(30-101)132-89)133-59-27-48(92)68(107)32(2)125-59)127-42-16-9-36(10-17-42)77(134-88-76(115)73(112)70(109)56(29-100)131-88)66(85(121)95-62(83(119)97-64)35-5-12-40(102)13-6-35)99-81(117)61(93-4)34-7-14-43(15-8-34)128-87-75(114)72(111)69(108)33(3)126-87/h5-20,22-25,28,31-33,47-49,56-59,61-77,79,87-89,93,100-115H,21,26-27,29-30,91-92H2,1-4H3,(H,94,118)(H,95,121)(H,96,120)(H,97,119)(H,98,116)(H,99,117)(H,122,123)/t31-,32-,33-,47+,48+,49-,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

JWFVWARSGMYXRN-HTQQBIQNSA-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(cc1)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