Analyte Name

Dalbavancin Hydrochloride

CAS Number

2227366-51-8

Molecular Formula

C88 H100 Cl2 N10 O28 . H Cl

Molecular Weight

1853.1

Accurate Mass

1850.59

SMILES

CN[C@H]1C(N[C@@H]2Cc3ccc(Oc4c(O[C@@H]5O[C@H](C(O)=O)[C@H]([C@@H]([C@H]5NC(CCCCCCCCC(C)C)=O)O)O)c(Oc6c(Cl)cc([C@H]([C@@H]7NC([C@@H](c8cc(c9c([C@@H](C(NCCCN(C)C)=O)NC7=O)cc(O)cc9O[C@H]%10O[C@@H]([C@H]([C@@H]([C@@H]%10O)O)O)CO)c(O)cc8)NC([C@@H]%11NC([C@H](c%12c(Cl)c(O)cc(Oc%13c(O)ccc1c%13)c%12)NC2=O)=O)=O)=O)O)cc6)cc%11c4)cc3)=O.Cl

InChI

InChI=1S/C88H100Cl2N10O28.ClH/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);1H/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+;/m1./s1

IUPAC

(2S,3S,4R,5R,6S)-6-(((3S,15R,18R,34R,35S,38S,48R,50aR)-5,31-Dichloro-38-((3-(dimethylamino)propyl)carbamoyl)-6,11,34,40,44-pentahydroxy-15-(methylamino)-2,16,36,50,51,59-hexaoxo-42-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2,3,16,17,18,19,35,36,37,38,48,49,50,50a-tetradecahydro-1H,15H,34H-3,18:35,48-bis(epiminomethano)-20,23:30,33-dietheno-4,8:10,14:25,28:43,47-tetra(metheno)benzo[14,15][1]oxa[7,17]diazacyclotetracosino[4,5-d][1,14]dioxa[6,22]diazacyclooctacosin-56-yl)oxy)-3,4-dihydroxy-5-(10-methylundecanamido)tetrahydro-2H-pyran-2-carboxylic Acid

Alternate CAS Number

171500-79-1

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API

Product Format

Neat

API Family

Dalbavancin Hydrochloride

Purity

>95% (HPLC)