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Substance Name: beta-Methyldigitoxin
RN: 55692-91-6
InChIKey: UGVQFIBOEVBLFO-UHFFFAOYSA-N

Molecular Formula

  • C42-H66-O13

Molecular Weight

  • 778.97
 
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Names and Synonyms

Results Name

  • beta-Methyldigitoxin

Synonyms

  • beta-Methyldigitoxin
  • EINECS 259-756-7

Systematic Name

  • Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-

Registry Numbers

CAS Registry Number

  • 55692-91-6

System Generated Number

  • 0055692916

Structure Descriptors

InChI

1S/C42H66O13/c1-21-37(48-6)30(43)17-35(50-21)54-39-23(3)52-36(19-32(39)45)55-38-22(2)51-34(18-31(38)44)53-26-9-12-40(4)25(16-26)7-8-29-28(40)10-13-41(5)27(11-14-42(29,41)47)24-15-33(46)49-20-24/h15,21-23,25-32,34-39,43-45,47H,7-14,16-20H2,1-6H3

InChIKey

UGVQFIBOEVBLFO-UHFFFAOYSA-N

Smiles

O1[C@@H](C)[C@@H](OC)[C@@H](O)C[C@@H]1O[C@@H]1[C@@H](C)O[C@@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@@H](C[C@@H]1O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@]4(O)CC[C@@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.11 (none)   EXP
Water Solubility 0.022 mg/L 25 EST
Vapor Pressure 3.65E-28 mm Hg 25 EST
Henry's Law Constant 7.37E-26 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.44E-10 cm3/molecule-sec 25 EST

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