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Substance Name: Dalbavancin A1
RN: 171500-80-4
UNII: BYR2SR3AIG
InChIKey: UUALEEASHNWJRN-FEQCXGSMSA-N

Molecular Formula

  • C87-H98-Cl2-N10-O28

Molecular Weight

  • 1802.6792
 
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Names and Synonyms

Name of Substance

  • Dalbavancin A1

Synonyms

  • Dalbavancin A1
  • Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxoundecyl)amino)-beta-D-glucopyranuronosyl)-38-(((3-(dimethylamino)propyl)amino)carbonyl)-42-o-alpha-D-mannopyranosyl-N15-methyl-
  • UNII-BYR2SR3AIG

Registry Numbers

CAS Registry Number

  • 171500-80-4

FDA UNII

  • BYR2SR3AIG

System Generated Number

  • 0171500804

Structure Descriptors

InChI

1S/C87H98Cl2N10O28/c1-5-6-7-8-9-10-11-12-14-60(105)93-69-72(108)74(110)77(85(119)120)127-86(69)126-76-57-31-42-32-58(76)123-54-24-19-41(29-49(54)88)70(106)68-84(118)97-66(79(113)91-25-13-26-99(3)4)47-33-43(101)34-56(124-87-75(111)73(109)71(107)59(37-100)125-87)61(47)46-28-39(17-22-51(46)102)64(81(115)98-68)94-82(116)65(42)95-83(117)67-48-35-45(36-53(104)62(48)89)122-55-30-40(18-23-52(55)103)63(90-2)80(114)92-50(78(112)96-67)27-38-15-20-44(121-57)21-16-38/h15-24,28-36,50,59,63-75,77,86-87,90,100-104,106-111H,5-14,25-27,37H2,1-4H3,(H,91,113)(H,92,114)(H,93,105)(H,94,116)(H,95,117)(H,96,112)(H,97,118)(H,98,115)(H,119,120)/t50-,59-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74+,75+,77+,86-,87+/m1/s1

InChIKey

UUALEEASHNWJRN-FEQCXGSMSA-N

Smiles

CCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1Cl)O)Oc1cc(ccc1O)[C@H](C(=O)N[C@H](Cc1ccc(cc1)O3)C(=O)N9)NC)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)C(=O)O)O)O