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Substance Name: Urea, ((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-20-((aminocarbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-((aminocarbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)-
RN: 96236-63-4
InChIKey: GWDCKFZTUYLMJE-OCHYSKQYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C52-H78-N6-O18

Molecular Weight

  • 1075.2122
 
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Names and Synonyms

  • Urea, ((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-20-((aminocarbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-((aminocarbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)-

Registry Numbers

CAS Registry Number

  • 96236-63-4

System Generated Number

  • 0096236634

Structure Descriptors

InChI

1S/C52H78N6O18/c1-23(59)68-33-35(70-25(3)61)41(57-45(54)66)76-43(37(33)72-27(5)63)74-38-34(69-24(2)60)36(71-26(4)62)40(56-44(53)65)75-42(38)73-32-14-15-50(10)31(47(32,6)7)13-16-52(12)39(50)30(64)21-28-29-22-49(9,58-46(55)67)19-17-48(29,8)18-20-51(28,52)11/h21,29,31-43H,13-20,22H2,1-12H3,(H3,53,56,65)(H3,54,57,66)(H3,55,58,67)/t29-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,48+,49-,50-,51+,52+/m0/s1

InChIKey

GWDCKFZTUYLMJE-OCHYSKQYSA-N

Smiles

CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)NC(=O)N)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C(=O)C=C6[C@]5(CC[C@@]7([C@H]6C[C@@](CC7)(C)NC(=O)N)C)C)C)C)NC(=O)N)OC(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 270mg/kg (270mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.
mouse LD50 oral 360mg/kg (360mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.