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Substance Name: alpha-D-Xylofuranose, 1,2-O-(1-methylethylidene)-5-C-(1,2,6,6a,7,10,10a,11-octahydro-4-methyl-6,11-dioxoanthra(2,1-b)thien-9-yl)-, 3-(4-methylbenzenesulfonate), S,S-dioxide, (6aR-(6a-alpha,9(S*),10a-alpha))-
RN: 138381-42-7
InChIKey: ZPXJOVRCQUNEIY-NYUYOZCFSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C32-H34-O11-S2

Molecular Weight

  • 658.7416
 
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Names and Synonyms

  • alpha-D-Xylofuranose, 1,2-O-(1-methylethylidene)-5-C-(1,2,6,6a,7,10,10a,11-octahydro-4-methyl-6,11-dioxoanthra(2,1-b)thien-9-yl)-, 3-(4-methylbenzenesulfonate), S,S-dioxide, (6aR-(6a-alpha,9(S*),10a-alpha))-

Registry Numbers

CAS Registry Number

  • 138381-42-7

System Generated Number

  • 0138381427

Structure Descriptors

InChI

1S/C32H34O11S2/c1-15-5-8-18(9-6-15)45(38,39)43-28-27(40-31-29(28)41-32(3,4)42-31)24(33)17-7-10-19-21(14-17)26(35)23-20-11-12-44(36,37)30(20)16(2)13-22(23)25(19)34/h5-9,13,19,21,24,27-29,31,33H,10-12,14H2,1-4H3/t19-,21+,24?,27-,28+,29-,31-/m1/s1

InChIKey

ZPXJOVRCQUNEIY-NYUYOZCFSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)O[C@@H]2[C@@H]3[C@H](O[C@@H]2C(C4=CC[C@@H]5[C@H](C4)C(=O)c6c(cc(c7c6CCS7(=O)=O)C)C5=O)O)OC(O3)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 234mg/kg (234mg/kg)   Pharmaceutical Chemistry Journal Vol. 25, Pg. 800, 1991.