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Substance Name: Urea, N-((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-20-(((dodecylamino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-(((dodecylamino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)-N'-dodecyl-
RN: 96236-59-8
InChIKey: UWLDJANULPKDOW-SVNJCBOMSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C88-H150-N6-O18

Molecular Weight

  • 1580.177
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 96236-59-8

System Generated Number

  • 0096236598

Structure Descriptors

InChI

1S/C88H150N6O18/c1-16-19-22-25-28-31-34-37-40-43-54-89-80(101)92-76-72(107-62(7)98)70(105-60(5)96)74(110-79-73(108-63(8)99)69(104-59(4)95)71(106-61(6)97)77(112-79)93-81(102)90-55-44-41-38-35-32-29-26-23-20-17-2)78(111-76)109-68-47-48-86(13)67(83(68,9)10)46-49-88(15)75(86)66(100)57-64-65-58-85(12,52-50-84(65,11)51-53-87(64,88)14)94-82(103)91-56-45-42-39-36-33-30-27-24-21-18-3/h57,65,67-79H,16-56,58H2,1-15H3,(H2,89,92,101)(H2,90,93,102)(H2,91,94,103)/t65-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77+,78+,79+,84+,85-,86-,87+,88+/m0/s1

InChIKey

UWLDJANULPKDOW-SVNJCBOMSA-N

Smiles

CCCCCCCCCCCCNC(=O)N[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C(=O)C=C5[C@]4(CC[C@@]6([C@H]5C[C@@](CC6)(C)NC(=O)NCCCCCCCCCCCC)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)NC(=O)NCCCCCCCCCCCC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 450mg/kg (450mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.
mouse LD50 oral 1120mg/kg (1120mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.