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Substance Name: Digoxigenin-bis(digitoxoside)
RN: 5297-05-2
InChIKey: NTSBMKIZRSBFTA-AIDOXSFESA-N

Molecular Formula

  • C35-H54-O11

Molecular Weight

  • 650.801
 
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Names and Synonyms

Name of Substance

  • Digoxigenin-bis(digitoxoside)

Synonym

  • EINECS 226-143-0

Systematic Names

  • (3beta,5beta,12beta)-3-((2,6-Dideoxy-4-O-(2,6-dideoxy-beta-D-ribo-hexopyranosyl)-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxycard-20(22)-enolide
  • 3beta-((2,6-Dideoxy-4-O-(2,6-dideoxy-beta-D -ribo-hexopyranosyl)-beta-D -ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide

Registry Numbers

CAS Registry Number

  • 5297-05-2

System Generated Number

  • 0005297052

Structure Descriptors

InChI

1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1

InChIKey

NTSBMKIZRSBFTA-AIDOXSFESA-N

Smiles

O1[C@H](C[C@@H]([C@@H]([C@H]1C)O)O)O[C@@H]1[C@H](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)[C@H](O)C[C@H]3[C@@]2(C)CC1)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.2 (none)   EXP
Water Solubility 7.030 mg/L 25 EST
Vapor Pressure 1.78E-25 mm Hg 25 EST
Henry's Law Constant 6.79E-22 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.91E-10 cm3/molecule-sec 25 EST

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