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Substance Name: alpha-D-Glucopyranosiduronamide, (3-beta,20-beta)-29-(hexylamino)-11,29-dioxoolean-12-en-3-yl N-hexyl-2-O-(2,3,4-tri-O-acetyl-N-hexyl-beta-D-glucopyranuronamidosyl)-, 3,4-diacetate
RN: 126145-74-2
InChIKey: IFPKDSSTKHAUCA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C70-H111-N3-O18

Molecular Weight

  • 1282.6499
 
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Names and Synonyms

Synonym

  • BRN 4289619

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 126145-74-2

System Generated Number

  • 0126145742

Structure Descriptors

InChI

1S/C70H111N3O18/c1-16-19-22-25-36-71-60(80)55-51(83-41(4)74)53(84-42(5)75)58(89-52-54(85-43(6)76)57(86-44(7)77)62(87-45(8)78)90-56(52)61(81)72-37-26-23-20-17-2)63(91-55)88-50-29-30-68(13)49(65(50,9)10)28-31-70(15)59(68)48(79)39-46-47-40-67(12,64(82)73-38-27-24-21-18-3)33-32-66(47,11)34-35-69(46,70)14/h39,47,49-59,62-63H,16-38,40H2,1-15H3,(H,71,80)(H,72,81)(H,73,82)

InChIKey

IFPKDSSTKHAUCA-UHFFFAOYSA-N

Smiles

CCCCCCNC(=O)C1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4C(=O)C=C6C5(CCC7(C6CC(CC7)(C)C(=O)NCCCCCC)C)C)C)C)C(=O)NCCCCCC)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.