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Substance Name: 8-Deoxy-14-anisoylaconine
RN: 134260-49-4
InChIKey: QREMCOVNASILBS-QWJAHSAVSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C33-H47-N-O10

Molecular Weight

  • 617.7313
 
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Names and Synonyms

Results Name

  • 8-Deoxy-14-anisoylaconine

Synonyms

  • 8-Deoxy-14-anisoylaconine
  • BRN 4775497

Systematic Name

  • Aconitane-3,13,14,15-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-

Registry Numbers

CAS Registry Number

  • 134260-49-4

System Generated Number

  • 0134260494

Structure Descriptors

InChI

1S/C33H47NO10/c1-7-34-14-31(15-39-2)19(35)12-20(41-4)33-18-13-32(38)28(44-30(37)16-8-10-17(40-3)11-9-16)21(18)22(24(36)29(32)43-6)23(27(33)34)25(42-5)26(31)33/h8-11,18-29,35-36,38H,7,12-15H2,1-6H3/t18-,19-,20+,21+,22+,23?,24-,25+,26-,27?,28-,29+,31+,32-,33?/m1/s1

InChIKey

QREMCOVNASILBS-QWJAHSAVSA-N

Smiles

CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccc(cc7)OC)([C@H]([C@@H]5O)OC)O)OC)OC)O)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous > 100mg/kg (100mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 39, Pg. 379, 1991.