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Substance Name: Dalbavancin B1
RN: 171500-82-6
UNII: 1FX290CIM4
InChIKey: KCTVZQWWZORBCE-SZUNQUCBSA-N

Molecular Formula

  • C88-H100-Cl2-N10-O28

Molecular Weight

  • 1816.706
 
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Names and Synonyms

Name of Substance

  • Dalbavancin B1

Synonyms

  • Dalbavancin B1
  • Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxododecyl)amino)-beta-D-glucopyranuronosyl)-38-(((3-(dimethylamino)propyl)amino)carbonyl)-42-o-alpha-D-mannopyranosyl-N15-methyl-
  • UNII-1FX290CIM4

Registry Numbers

CAS Registry Number

  • 171500-82-6

FDA UNII

  • 1FX290CIM4

System Generated Number

  • 0171500826

Structure Descriptors

InChI

1S/C88H100Cl2N10O28/c1-5-6-7-8-9-10-11-12-13-15-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-32-43-33-59(77)124-55-25-20-42(30-50(55)89)71(107)69-85(119)98-67(80(114)92-26-14-27-100(3)4)48-34-44(102)35-57(125-88-76(112)74(110)72(108)60(38-101)126-88)62(48)47-29-40(18-23-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-36-46(37-54(105)63(49)90)123-56-31-41(19-24-53(56)104)64(91-2)81(115)93-51(79(113)97-68)28-39-16-21-45(122-58)22-17-39/h16-25,29-37,51,60,64-76,78,87-88,91,101-105,107-112H,5-15,26-28,38H2,1-4H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1

InChIKey

KCTVZQWWZORBCE-SZUNQUCBSA-N

Smiles

CCCCCCCCCCCC(=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