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Substance Name: L-Leucine, N-((((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta(S)-20-(((((1-methoxycarbonyl)-3-methylbutyl)amino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S-(5R*(R*)))-2,3,4-tri-O-acetyl-5-C-((((1-methoxycarbonyl)-3-methylbutyl)amino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)amino)carbonyl)-, methyl ester
RN: 96236-60-1
InChIKey: VLQGZMZGVYKSEK-BUYHPJMDSA-N

Molecular Formula

  • C73-H114-N6-O24

Molecular Weight

  • 1459.7216
 
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Names and Synonyms

  • L-Leucine, N-((((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta(S)-20-(((((1-methoxycarbonyl)-3-methylbutyl)amino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S-(5R*(R*)))-2,3,4-tri-O-acetyl-5-C-((((1-methoxycarbonyl)-3-methylbutyl)amino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)amino)carbonyl)-, methyl ester

Registry Numbers

CAS Registry Number

  • 96236-60-1

System Generated Number

  • 0096236601

Structure Descriptors

InChI

1S/C73H114N6O24/c1-35(2)30-45(60(86)92-19)74-65(89)77-58-54(98-41(10)83)52(96-39(8)81)56(101-64-55(99-42(11)84)51(95-38(7)80)53(97-40(9)82)59(103-64)78-66(90)75-46(31-36(3)4)61(87)93-20)63(102-58)100-50-23-24-71(16)49(68(50,12)13)22-25-73(18)57(71)48(85)33-43-44-34-70(15,28-26-69(44,14)27-29-72(43,73)17)79-67(91)76-47(32-37(5)6)62(88)94-21/h33,35-37,44-47,49-59,63-64H,22-32,34H2,1-21H3,(H2,74,77,89)(H2,75,78,90)(H2,76,79,91)/t44-,45-,46-,47-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58-,59+,63+,64+,69+,70-,71-,72+,73+/m0/s1

InChIKey

VLQGZMZGVYKSEK-BUYHPJMDSA-N

Smiles

CC(C)C[C@@H](C(=O)OC)NC(=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)N[C@@H](CC(C)C)C(=O)OC)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)NC(=O)N[C@@H](CC(C)C)C(=O)OC)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 1250mg/kg (1250mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.
mouse LD50 oral 2160mg/kg (2160mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.