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Substance Name: L-Proline, 1-((3-beta,20-beta)-3-(((S)-6-deoxy-2-O-((S)-6-deoxy-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-beta-D-glucopyranosyl)-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-alpha-D-glucopyranosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, methyl ester
RN: 171259-64-6
InChIKey: YTKUNMJJLLHRHL-BUPCEYEYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C60-H89-N3-O19

Molecular Weight

  • 1156.3651
 
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Names and Synonyms

  • L-Proline, 1-((3-beta,20-beta)-3-(((S)-6-deoxy-2-O-((S)-6-deoxy-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-beta-D-glucopyranosyl)-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-alpha-D-glucopyranosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, methyl ester

Registry Numbers

CAS Registry Number

  • 171259-64-6

System Generated Number

  • 0171259646

Structure Descriptors

InChI

1S/C60H89N3O19/c1-55(2)36-17-20-60(7)46(35(64)28-30-31-29-57(4,22-21-56(31,3)23-24-59(30,60)6)54(75)63-27-13-16-34(63)51(74)78-10)58(36,5)19-18-37(55)79-53-45(41(68)40(67)44(81-53)48(71)62-26-12-15-33(62)50(73)77-9)82-52-42(69)38(65)39(66)43(80-52)47(70)61-25-11-14-32(61)49(72)76-8/h28,31-34,36-46,52-53,65-69H,11-27,29H2,1-10H3/t31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,52-,53-,56+,57-,58-,59+,60+/m0/s1

InChIKey

YTKUNMJJLLHRHL-BUPCEYEYSA-N

Smiles

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)N7CCC[C@H]7C(=O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)N9CCC[C@H]9C(=O)OC)O)O)O)C)(C)C(=O)N1CCC[C@H]1C(=O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1050mg/kg (1050mg/kg)   Pharmaceutical Chemistry Journal Vol. 29, Pg. 45, 1995.