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Substance Name: Gitoformate [INN]
RN: 10176-39-3
UNII: B69U29O7J9
InChIKey: DOMHWKQEPDYUQX-LJAQBGIBSA-N

Molecular Formula

  • C46-H64-O19

Molecular Weight

  • 920.9926
 
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Names and Synonyms

Name of Substance

  • Gitoformate [INN]
  • Pentaformylgitoxin

Synonyms

  • AC 2770
  • EINECS 233-450-3
  • Formiloxin
  • Formiloxine
  • Gitoformate
  • Gitoformato
  • Gitoformato [INN-Spanish]
  • Gitoformato [Spanish]
  • Gitoformatum
  • Gitoformatum [INN-Latin]
  • Gitoxin 3',3',3''',4''',16-pentaformate
  • Gitoxin, pentaformate
  • Pentaformylgitoxin
  • UNII-B69U29O7J9

Systematic Names

  • (3beta,5beta,16beta)-3-((O-2,6-Dideoxy-3,4-di-O-formyl-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-3-O-formyl-beta-D-ribo-hexanopyranosyl-(1-4)-2,6-dide oxy-3-O-formyl-beta-D-ribo-hexanopyranosyl)oxy)-16-(formyloxy)-14-hydroxycard-20(22)-enolide
  • Card-20(22)-enolide, 3-((O-2,6-dideoxy-3,4-di-O-formyl-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-3-O-formyl-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-formyl-beta-D-ribo-hexopyranosyl)oxy)-16-(formyloxy)-14-hydroxy-, (3-beta,5-beta,16-beta)-
  • Gitoformate
  • Gitoxin 3',3'',3''',4''',16-pentaformate

Registry Numbers

CAS Registry Number

  • 10176-39-3

FDA UNII

  • B69U29O7J9

Other Registry Numbers

  • 57512-70-6
  • 7685-23-6

System Generated Number

  • 0010176393

Structure Descriptors

InChI

1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25-,26-,28-,29+,30+,31-,32+,33+,34+,35+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46+/m1/s1

InChIKey

DOMHWKQEPDYUQX-LJAQBGIBSA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC=O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC=O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)C)C)OC=O)OC=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 1780ug/kg (1.78mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 164, Pg. 47, 1966.
dog LDLo intravenous 1840ug/kg (1.84mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 164, Pg. 47, 1966.
guinea pig LD50 oral 1250ug/kg (1.25mg/kg)   Medicamentos de Actualidad. Vol. 15, Pg. 407, 1979.
guinea pig LDLo intravenous 734ug/kg (0.734mg/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.
mouse LD50 oral 2390ug/kg (2.39mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

CARDIAC: OTHER CHANGES
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 153, Pg. 436, 1965.
mouse LD50 subcutaneous 2270ug/kg (2.27mg/kg) CARDIAC: OTHER CHANGES

BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 153, Pg. 436, 1965.
rat LD50 oral 39010ug/kg (39.01mg/kg)   Medicamentos de Actualidad. Vol. 15, Pg. 407, 1979.
rat LD50 subcutaneous 21290ug/kg (21.29mg/kg)   Medicamentos de Actualidad. Vol. 15, Pg. 407, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.16 (none)   EXP
Water Solubility 0.959 mg/L 25 EST
Vapor Pressure 2.02E-27 mm Hg 25 EST
Henry's Law Constant 2.62E-32 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.15E-10 cm3/molecule-sec 25 EST

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