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Substance Name: Cymarol
RN: 465-84-9
InChIKey: FCBBZANVPISMIM-UHFFFAOYSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C30-H46-O9

Molecular Weight

  • 550.684
 
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Names and Synonyms

Name of Substance

  • Cymarol

Synonyms

  • 3-beta-(beta-D-Cymarosyloxy)-5,14,19-trihydroxy-5-beta-card-20(22)-enolide
  • 5-18-05-00096 (Beilstein Handbook Reference)
  • BRN 0070265
  • Cymarol
  • EINECS 207-367-8
  • Strophandiol-D-cymarosid
  • Strophandiol-D-cymarosid [German]

Systematic Names

  • (3beta,5beta)-3-((2,6-Dideoxy-3-O-methyl-beta-D -ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolide
  • Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-

Registry Numbers

CAS Registry Number

  • 465-84-9

System Generated Number

  • 0000465849

Structure Descriptors

InChI

1S/C30H46O9/c1-18-25(33)22(36-3)14-24(38-18)39-19-4-10-28(16-31)20-5-8-26(2)27(9-7-23(32)37-17-27)12-13-30(26,35)21(20)6-11-29(28,34)15-19/h7,9,18-22,24-25,31,33-35H,4-6,8,10-17H2,1-3H3

InChIKey

FCBBZANVPISMIM-UHFFFAOYSA-N

Smiles

O1[C@@H](C)[C@@H](O)[C@@H](OC)C[C@@H]1O[C@@H]1C[C@@]2(O)CC[C@@H]3[C@@]4(O)CC[C@@]5(C=CC(=O)OC5)[C@@]4(C)CC[C@@H]3[C@@]2(CO)CC1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 99ug/kg (0.099mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 271, 1947.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.56 (none)   EXP
Water Solubility 112 mg/L 25 EST
Vapor Pressure 1.09E-20 mm Hg 25 EST
Henry's Law Constant 9.81E-19 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.44E-10 cm3/molecule-sec 25 EST

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