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Substance Name: Gitaloxin [INN]
RN: 3261-53-8
UNII: H25D0X8L90
InChIKey: GZZJHPZDXZCDDA-MBJUQXSJSA-N

Molecular Formula

  • C42-H64-O15

Molecular Weight

  • 808.9526
 
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Names and Synonyms

Name of Substance

  • Gitaloxin
  • Gitaloxin [INN]

Synonyms

  • 16-Formyl-gitoxin
  • 5-18-04-00389 (Beilstein Handbook Reference)
  • BRN 0077277
  • Cristaloxine
  • EINECS 221-864-7
  • Gitaloxigenin-tridigitoxosid
  • Gitaloxigenin-tridigitoxosid [German]
  • Gitaloxin
  • Gitaloxina
  • Gitaloxina [INN-Spanish]
  • Gitaloxine
  • Gitaloxine [INN-French]
  • Gitaloxinum
  • Gitaloxinum [INN-Latin]
  • Gitoxigenin tridigitoxoxide-16-formate
  • UNII-H25D0X8L90

Systematic Names

  • (3beta,5beta,16beta)-3-((O-2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-16-(formyl oxy)-14-hydroxycard-20(22)-enolide
  • Gitaloxin
  • Gitoxin 16-formate

Registry Numbers

CAS Registry Number

  • 3261-53-8

FDA UNII

  • H25D0X8L90

System Generated Number

  • 0003261538

Structure Descriptors

InChI

1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1

InChIKey

GZZJHPZDXZCDDA-MBJUQXSJSA-N

Smiles

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H]([C@H](C[C@]67O)OC=O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 900ug/kg (0.9mg/kg)   Journal of Medicinal and Pharmaceutical Chemistry. Vol. 5, Pg. 988, 1962.
guinea pig LD50 oral 1390ug/kg (1.39mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 164, Pg. 47, 1966.
guinea pig LDLo intravenous 450ug/kg (0.45mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 182, 1956.
mouse LD50 oral 2870ug/kg (2.87mg/kg) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 153, Pg. 436, 1965.
mouse LD50 subcutaneous 2830ug/kg (2.83mg/kg) CARDIAC: OTHER CHANGES

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 153, Pg. 436, 1965.
rat LD50 oral 29960ug/kg (29.96mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 164, Pg. 47, 1966.
rat LD50 subcutaneous 16260ug/kg (16.26mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 164, Pg. 47, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.04 (none)   EXP
Atmospheric OH Rate Constant 2.38E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.