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Substance Name: Aconityldoxorubicin
RN: 114390-31-7
InChIKey: XULUYSQCLZAMJZ-DZMFYADZSA-N

Molecular Formula

  • C33-H33-N-O16

Molecular Weight

  • 699.615
 
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Names and Synonyms

Name of Substance

  • Aconityldoxorubicin

Synonym

  • CA-Dxr

Systematic Name

  • 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-((3,4-dicarboxy-1-oxo-2-butenyl)amino)-alpha-L-lyso-hexopyraosyl)oxy)-, (8S-(8alpha,10alpha(Z)))-

Registry Numbers

CAS Registry Number

  • 114390-31-7

System Generated Number

  • 0114390317

Structure Descriptors

InChI

1S/C33H33NO16/c1-12-27(40)16(34-20(37)6-13(32(45)46)7-21(38)39)8-22(49-12)50-18-10-33(47,19(36)11-35)9-15-24(18)31(44)26-25(29(15)42)28(41)14-4-3-5-17(48-2)23(14)30(26)43/h3-6,12,16,18,22,27,35,40,42,44,47H,7-11H2,1-2H3,(H,34,37)(H,38,39)(H,45,46)/b13-6-/t12-,16-,18-,22-,27+,33-/m0/s1

InChIKey

XULUYSQCLZAMJZ-DZMFYADZSA-N

Smiles

c1ccc2C(c3c(C(c2c1OC)=O)c(O)c1c(C[C@](O)(C[C@@H]1O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)NC(=O)\C=C(\CC(=O)O)C(=O)O)C(CO)=O)c3O)=O