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Substance Name: alpha-D-Glucopyranosiduronamide, (3-beta,20-beta)-29-(cyclohexylamino)-11,29-dioxoolean-12-en-3-yl N-cyclohexyl-2-O-(2,3,4-tri-O-acetyl-N-cyclohexyl-beta-D-glucopyranuronamidosyl)-, 3,4-diacetate
RN: 126145-76-4
InChIKey: DETZTCMXJLATJH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C70-H105-N3-O18

Molecular Weight

  • 1276.6025
 
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Names and Synonyms

Synonym

  • BRN 4289657

Systematic Name

  • alpha-D-Glucopyranosiduronamide, (3-beta,20-beta)-29-(cyclohexylamino)-11,29-dioxoolean-12-en-3-yl N-cyclohexyl-2-O-(2,3,4-tri-O-acetyl-N-cyclohexyl-beta-D-glucopyranuronamidosyl)-, 3,4-diacetate

Registry Numbers

CAS Registry Number

  • 126145-76-4

System Generated Number

  • 0126145764

Structure Descriptors

InChI

1S/C70H105N3O18/c1-38(74)83-51-53(84-39(2)75)58(89-52-54(85-40(3)76)57(86-41(4)77)62(87-42(5)78)90-56(52)61(81)72-44-24-18-14-19-25-44)63(91-55(51)60(80)71-43-22-16-13-17-23-43)88-50-29-30-68(10)49(65(50,6)7)28-31-70(12)59(68)48(79)36-46-47-37-67(9,64(82)73-45-26-20-15-21-27-45)33-32-66(47,8)34-35-69(46,70)11/h36,43-45,47,49-59,62-63H,13-35,37H2,1-12H3,(H,71,80)(H,72,81)(H,73,82)

InChIKey

DETZTCMXJLATJH-UHFFFAOYSA-N

Smiles

CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)NC2CCCCC2)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8)(C)C(=O)NC9CCCCC9)C)C)C)C)C(=O)NC1CCCCC1)OC(=O)C)OC(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 5gm/kg (5000mg/kg)   Pharmaceutical Chemistry Journal Vol. 23, Pg. 728, 1989.