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Substance Name: Neriifolin
RN: 466-07-9
UNII: 5RD2ADS9WV
InChIKey: VPUNMTHWNSJUOG-BAOINKAISA-N

Classification Code

  • Natural Product

Molecular Formula

  • C30-H46-O8

Molecular Weight

  • 534.6854
 
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Names and Synonyms

Name of Substance

  • Neriifolin

Synonyms

  • 4-18-00-01486 (Beilstein Handbook Reference)
  • BRN 0100752
  • Digitoxigenin + thevetose
  • Digitoxigenin + thevetose [German]
  • EINECS 207-372-5
  • Neriifolin
  • NSC 123976
  • UNII-5RD2ADS9WV

Systematic Names

  • (5beta)-3beta-((6-Deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
  • 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-beta-L-glucopyranosyl)oxy)-14-hydroxy-

Registry Numbers

CAS Registry Number

  • 466-07-9

FDA UNII

  • 5RD2ADS9WV

System Generated Number

  • 0000466079

Structure Descriptors

InChI

1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1

InChIKey

VPUNMTHWNSJUOG-BAOINKAISA-N

Smiles

C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 200ug/kg (0.2mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 192, 1963.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 221 deg C   EXP
log P (octanol-water) 2.1 (none)   EXP
Water Solubility 6.890 mg/L 25 EST
Vapor Pressure 1.81E-19 mm Hg 25 EST
Henry's Law Constant 3.17E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.47E-10 cm3/molecule-sec 25 EST

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