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Substance Name: Urea, N-cyclohexyl-N'-((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-20-(((cyclohexylamino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-(((cyclohexylamino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)-
RN: 96236-55-4
InChIKey: PTTQJFKYIWSJCJ-MAOKBFMESA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C70-H108-N6-O18

Molecular Weight

  • 1321.6472
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 96236-55-4

System Generated Number

  • 0096236554

Structure Descriptors

InChI

1S/C70H108N6O18/c1-38(77)86-51-53(88-40(3)79)59(75-63(84)72-44-24-18-14-19-25-44)94-61(55(51)90-42(5)81)92-56-52(87-39(2)78)54(89-41(4)80)58(74-62(83)71-43-22-16-13-17-23-43)93-60(56)91-50-29-30-68(10)49(65(50,6)7)28-31-70(12)57(68)48(82)36-46-47-37-67(9,34-32-66(47,8)33-35-69(46,70)11)76-64(85)73-45-26-20-15-21-27-45/h36,43-45,47,49-61H,13-35,37H2,1-12H3,(H2,71,74,83)(H2,72,75,84)(H2,73,76,85)/t47-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58-,59+,60+,61+,66+,67-,68-,69+,70+/m0/s1

InChIKey

PTTQJFKYIWSJCJ-MAOKBFMESA-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)NC3CCCCC3)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)NC(=O)NC9CCCCC9)C)C)C)C)NC(=O)NC1CCCCC1)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 740mg/kg (740mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.