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Substance Name: Pradimicin A ethyl ester
RN: 148763-57-9
InChIKey: WXUGBLPUHYDDRP-DYGLELDTSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C42-H48-N2-O18

Molecular Weight

  • 868.837
 
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Names and Synonyms

Results Name

  • Pradimicin A ethyl ester

Synonym

  • Pradimicin A ethyl ester

Systematic Name

  • D-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)-, ethyl ester, (5S-trans)-

Registry Numbers

CAS Registry Number

  • 148763-57-9

System Generated Number

  • 0148763579

Structure Descriptors

InChI

1S/C42H48N2O18/c1-7-58-40(56)14(3)44-39(55)23-13(2)8-20-26(33(23)51)25-18(11-19-27(34(25)52)30(48)17-9-16(57-6)10-21(45)24(17)29(19)47)31(49)37(20)61-42-36(54)38(28(43-5)15(4)60-42)62-41-35(53)32(50)22(46)12-59-41/h8-11,14-15,22,28,31-32,35-38,41-43,45-46,49-54H,7,12H2,1-6H3,(H,44,55)/t14-,15?,22?,28?,31+,32?,35?,36?,37+,38?,41?,42?/m1/s1

InChIKey

WXUGBLPUHYDDRP-DYGLELDTSA-N

Smiles

c12c(C(=O)c3c(C1=O)cc(OC)cc3O)cc1c(c3c(cc(c(c3O)C(N[C@@H](C(=O)OCC)C)=O)C)[C@@H]([C@H]1O)O[C@@H]1[C@@H]([C@@H](O[C@@H]3[C@@H]([C@@H](O)[C@@H](CO3)O)O)[C@@H]([C@@H](O1)C)NC)O)c2O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 50mg/kg (50mg/kg)   Journal of Antibiotics. Vol. 46, Pg. 494, 1993.