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Substance Name: Defluina
RN: 52623-83-3
InChIKey: KJLGLWWEFQLCSM-QQWWIMCFSA-N

Note

  • Contains raubasine, dihydroergocristine, dihydroergotamine.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C35-H41-N5-O5.C33-H37-N5-O5.C21-H24-N2-O3.C-H4-O3-S.C-H4-O3-S

Molecular Weight

  • 1740.07
 
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Names and Synonyms

Name of Substance

  • Defluina

Synonym

  • Defluina

Systematic Name

  • Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha)-, mixt. with (5'-alpha,10-alpha)-9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione monomethanesulfonate (salt) and (5'-alpha,10-alpha)-9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18- trione monomethanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 52623-83-3

System Generated Number

  • 0052623833

Molecular Formulas

Molecular Formula

  • C35-H41-N5-O5.C33-H37-N5-O5.C21-H24-N2-O3.C-H4-O3-S.C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C21-H24-N2-O3
  • C33-H37-N5-O5
  • C35-H41-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C35H41N5O5.C33H37N5O5.C21H24N2O3.2CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;2*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);3-6,11-12,15-16,19,22H,7-10H2,1-2H3;2*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;21-,23-,25-,26+,27+,32-,33+;12-,15-,16+,19-;;/m110../s1

InChIKey

KJLGLWWEFQLCSM-QQWWIMCFSA-N

Smiles

C(C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1[N@@](C2)CCc2c3ccccc3[nH]c12)C)(=O)OC.C1CC[C@@H]2N1C([C@@H](N1[C@@]2(O[C@@](C1=O)(NC([C@H]1C[N@@]([C@@H]2Cc3c4c(cccc4[C@@H]2C1)[nH]c3)C)=O)C(C)C)O)Cc1ccccc1)=O.C1CC[C@@H]2N1C([C@@H](N1[C@@]2(O[C@@](C1=O)(NC([C@H]1C[N@@]([C@@H]2Cc3c4c(cccc4[C@@H]2C1)[nH]c3)C)=O)C)O)Cc1ccccc1)=O.S(C)(O)(=O)=O.S(C)(O)(=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2750mg/kg (2750mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 57, 1974.