CAS Number
Molecular Formula
C88H100Cl2N10O28
Product format
Neat
Molecular Weight
1816.71
API Family
Synonyms
Dalbavancin; 171500-79-1; BI397; dalbavancine; Dalbavancina; VER001; BI 397; MDL 63, 397; MDL 64, 397; Zeven; 808UI9MS5K; CHEBI:82721; VER-001; MDL-64397; BI-397; Ristomycin A aglycone, 5 and 31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-(2-deoxy-2-((10-methyl-1-oxoundecyl)amino)-beta-D-glucopyranuronosyl)-38-(((3-(dimethylamino)propyl)amino)carbonyl)-42-O-alpha-D-mannopyranosyl-N15-methyl-; dalbavancinum; RefChem:58427; DTXCID10820716; J01XA04
Iupac Name
(2S, 3S, 4R, 5R, 6S)-6-[[(1S, 2R, 19R, 22R, 34S, 37R, 40R, 52S)-5, 32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2, 26, 31, 44, 49-pentahydroxy-22-(methylamino)-21, 35, 38, 54, 56, 59-hexaoxo-47-[(2R, 3S, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7, 13, 28-trioxa-20, 36, 39, 53, 55, 58-hexazaundecacyclo[38.14.2.23, 6.214, 17.219, 34.18, 12.123, 27.129, 33.141, 45.010, 37.046, 51]hexahexaconta-3, 5, 8, 10, 12(64), 14(63), 15, 17(62), 23(61), 24, 26, 29(60), 30, 32, 41(57), 42, 44, 46(51), 47, 49, 65-henicosaen-64-yl]oxy]-3 and 4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid
InChI
InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(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
