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Substance Name: N-benzyladriamycin-14-valerate
RN: 98983-21-2
InChIKey: IUKSGXMOHXEUJY-YWVRLZQXSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C39-H43-N-O12

Molecular Weight

  • 717.764
 
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Names and Synonyms

Name of Substance

  • N-Benzyladriamycin-14-valerate

Synonyms

  • AD 198
  • N-Benzyladriamycin-14-valerate

Systematic Name

  • Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranoxyl)oxy)-2-naphthacenyl)-2-oxoethyl ester, (2S-cis)-

Registry Numbers

CAS Registry Number

  • 98983-21-2

System Generated Number

  • 0098983212

Structure Descriptors

InChI

1S/C39H43NO12/c1-4-5-14-28(42)50-19-27(41)39(48)16-23-31(38(47)33-32(36(23)45)35(44)22-12-9-13-25(49-3)30(22)37(33)46)26(17-39)52-29-15-24(34(43)20(2)51-29)40-18-21-10-7-6-8-11-21/h6-13,20,24,26,29,34,40,43,45,47-48H,4-5,14-19H2,1-3H3/t20-,24-,26-,29-,34+,39-/m0/s1

InChIKey

IUKSGXMOHXEUJY-YWVRLZQXSA-N

Smiles

c1ccc2C(c3c(c(c4c(C[C@](C(=O)COC(CCCC)=O)(O)C[C@@H]4O[C@@H]4O[C@H]([C@H]([C@H](C4)NCc4ccccc4)O)C)c3O)O)C(c2c1OC)=O)=O