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Substance Name: Escin, triethanolamine salt
RN: 102505-08-8
InChIKey: LXKDURWWOJNVGX-DAZROWQXSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C54-H84-O23.C6-H15-N-O3

Molecular Weight

  • 1250.4231
 
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Names and Synonyms

Synonym

  • Aescin triethanolamine salt

Systematic Name

  • Escin, triethanolamine salt

Registry Numbers

CAS Registry Number

  • 102505-08-8

System Generated Number

  • 0102505088

Molecular Formulas

Molecular Formula

  • C54-H84-O23.C6-H15-N-O3

Molecular Formula Fragments

  • C54-H84-O23
  • C6-H15-N-O3
  • COMPONENT

Structure Descriptors

InChI

1S/C54H84O23.C6H15NO3/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47;8-4-1-7(2-5-9)3-6-10/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68);8-10H,1-6H2/t26?,27-,28-,29?,30?,31-,32+,33+,34-,35+,36-,37-,38?,39+,40-,41+,42+,43+,46+,47+,48-,50+,51-,52-,53-,54+;/m1./s1

InChIKey

LXKDURWWOJNVGX-DAZROWQXSA-N

Smiles

CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H](C([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C.C(CO)N(CCO)CCO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 10mg/kg (10mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 10, Pg. 263, 1960.
rabbit LD50 intravenous 5600ug/kg (5.6mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 10, Pg. 263, 1960.
rat LD50 intravenous 19500ug/kg (19.5mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 10, Pg. 263, 1960.