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Substance Name: DL-Methionine, N-(((((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-20-((((1-(methoxycarbonyl)-3-(methylthio)propyl)amino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-(5S)-2,3,4-tri-O-acetyl-5-C-((((1-(methoxycarbonyl)-3-(methylthio)propyl)amino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)amino)carbonyl)-, methyl ester
RN: 96236-62-3
InChIKey: MOXLQXGRVCACJP-SVAADMLUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C72-H114-N6-O24-S3

Molecular Weight

  • 1513.8392
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 96236-62-3

System Generated Number

  • 0096236623

Structure Descriptors

InChI

1S/C70H108N6O24S3/c1-35(77)92-48-50(94-37(3)79)56(75-63(87)72-43(22-31-102-17)58(84)90-14)100-61(52(48)96-39(5)81)98-53-49(93-36(2)78)51(95-38(4)80)55(74-62(86)71-42(21-30-101-16)57(83)89-13)99-60(53)97-47-20-24-68(10)46(65(47,6)7)19-25-70(12)54(68)45(82)33-40-41-34-67(9,28-26-66(41,8)27-29-69(40,70)11)76-64(88)73-44(23-32-103-18)59(85)91-15/h33,41-44,46-56,60-61H,19-32,34H2,1-18H3,(H2,71,74,86)(H2,72,75,87)(H2,73,76,88)/t41-,42?,43?,44?,46-,47-,48-,49-,50-,51-,52+,53+,54+,55-,56+,60+,61+,66+,67-,68-,69+,70+/m0/s1

InChIKey

MOXLQXGRVCACJP-SVAADMLUSA-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)NC(CCSC)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C(=O)C=C6[C@]5(CC[C@@]7([C@H]6C[C@@](CC7)(C)NC(=O)NC(CCSC)C(=O)OC)C)C)C)C)NC(=O)NC(CCSC)C(=O)OC)OC(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2120mg/kg (2120mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.
mouse LD50 oral 4380mg/kg (4380mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.