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Substance Name: beta-Alanine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
RN: 148677-09-2
InChIKey: HAYQMQDAZPWKAO-VRQURLBUSA-N

Molecular Formula

  • C40-H44-N2-O18

Molecular Weight

  • 840.7836
 
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Names and Synonyms

  • beta-Alanine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-

Registry Numbers

CAS Registry Number

  • 148677-09-2

System Generated Number

  • 0148677092

Structure Descriptors

InChI

1S/C40H44N2O18/c1-12-7-18-25(32(51)22(12)38(55)42-6-5-21(45)46)24-16(10-17-26(33(24)52)29(48)15-8-14(56-4)9-19(43)23(15)28(17)47)30(49)36(18)59-40-35(54)37(27(41-3)13(2)58-40)60-39-34(53)31(50)20(44)11-57-39/h7-10,13,20,27,30-31,34-37,39-41,43-44,49-54H,5-6,11H2,1-4H3,(H,42,55)(H,45,46)/t13-,20-,27+,30+,31+,34-,35-,36+,37+,39+,40+/m1/s1

InChIKey

HAYQMQDAZPWKAO-VRQURLBUSA-N

Smiles

Cc1cc2c(c(c1C(=O)NCCC(=O)O)O)-c3c(cc4c(c3O)C(=O)c5cc(cc(c5C4=O)O)OC)[C@@H]([C@H]2O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)NC)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O