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Substance Name: L-Alanine, N-(((((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta(S))-20-((((2-methoxy-1-methyl-2-oxoethyl)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-((((2-methoxy-1-methyl-2-oxoethyl)amino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)amino)carbonyl)-, methyl ester
RN: 96236-61-2
InChIKey: KFVREFPNQODUCK-OJSNWLMTSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C64-H96-N6-O24

Molecular Weight

  • 1333.4804
 
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Names and Synonyms

  • L-Alanine, N-(((((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta(S))-20-((((2-methoxy-1-methyl-2-oxoethyl)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-((((2-methoxy-1-methyl-2-oxoethyl)amino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)amino)carbonyl)-, methyl ester

Registry Numbers

CAS Registry Number

  • 96236-61-2

System Generated Number

  • 0096236612

Structure Descriptors

InChI

1S/C64H96N6O24/c1-29(51(77)83-16)65-56(80)68-49-45(89-35(7)74)43(87-33(5)72)47(92-55-46(90-36(8)75)42(86-32(4)71)44(88-34(6)73)50(94-55)69-57(81)66-30(2)52(78)84-17)54(93-49)91-41-20-21-62(13)40(59(41,9)10)19-22-64(15)48(62)39(76)27-37-38-28-61(12,70-58(82)67-31(3)53(79)85-18)25-23-60(38,11)24-26-63(37,64)14/h27,29-31,38,40-50,54-55H,19-26,28H2,1-18H3,(H2,65,68,80)(H2,66,69,81)(H2,67,70,82)/t29-,30-,31-,38-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50+,54+,55+,60+,61-,62-,63+,64+/m0/s1

InChIKey

KFVREFPNQODUCK-OJSNWLMTSA-N

Smiles

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](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](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 1375mg/kg (1375mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.
mouse LD50 oral 1970mg/kg (1970mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 573, 1985.