Dalbavancin - CAS 171500-79-1
Catalog number:
171500-79-1
Category:
APIs
Molecular Formula:
C88H100 Cl2 N10 O28
Molecular Weight:
1816.706
COA:
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Appearance:
Off-white solid powder
Synonyms:
Ristomycin A aglycone, 5,​31-​dichloro-​38-​de(methoxycarbonyl)​-​7-​demethyl-​19-​deoxy-​56-​O-​[2-​deoxy-​2-​[(10-​methyl-​1-​oxoundecyl)​amino]​-​β-​D-​glucopyranuronosyl]​-​38-​[[[3-​(dimethylamino)​propyl]​amino]​carbonyl]​-​42-​O-​α-​D-​mannopyranosyl-​N15-​methyl-; A-A 1; BI397; BI-397; BI 397; VER 001; VER-001; VER001; MDL63397; MDL-63397; MDL 63397; Dalbavancin Dalbavancin B0; trade name: Dalvance in the US and Xydalba in Europe
MSDS:
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Quality Standard:
-
InChIKey:
PEXPCJWLNBNBNT-AXKGEONOSA-N
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
Canonical SMILES:
CC(CCCCCCCCC(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(O)=O)O[C@H]1OC2=C3C=C4C=C2OC5=C(Cl)C=C([C@@H](O)[C@H]6C(N[C@H](C(NCCCN(C)C)=O)C7=CC(O)=CC(O[C@@H]8[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C7C9=C(O)C=CC([C@@H](NC([C@@H]4NC([C@@H]%10C%11=CC(OC%12=C(O)C=CC([C@@H](NC)C(N[C@@H](C(N%10)=O)CC%13=CC=C(C=C%13)O3)=O)=C%12)=CC(O)=C%11Cl)=O)=O)C(N6)=O)=C9)=O)C=C5)=O)C.Cl
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CAS 171500-79-1 Dalbavancin

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