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Substance Name: Digitoxin-16'-glucuronide
RN: 68325-34-8
InChIKey: DBYXZCXUSIFREJ-LMCJYOGESA-N

Molecular Formula

  • C47-H72-O19

Molecular Weight

  • 941.0668
 
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Names and Synonyms

Name of Substance

  • Digitoxin-16'-glucuronide

Synonym

  • DT-Glu

Systematic Name

  • Card-20(22)-enolide, 3-((O-beta-D-glucopyranuronosyl-(1-4)-O-2,6-dideoxy-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

  • 68325-34-8

System Generated Number

  • 0068325348

Structure Descriptors

InChI

1S/C47H72O19/c1-20-39(63-34-17-30(49)40(21(2)60-34)64-35-18-31(50)41(22(3)61-35)65-44-38(54)36(52)37(53)42(66-44)43(55)56)29(48)16-33(59-20)62-25-8-11-45(4)24(15-25)6-7-28-27(45)9-12-46(5)26(10-13-47(28,46)57)23-14-32(51)58-19-23/h14,20-22,24-31,33-42,44,48-50,52-54,57H,6-13,15-19H2,1-5H3,(H,55,56)/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36+,37+,38-,39?,40-,41-,42+,44-,45+,46-,47+/m1/s1

InChIKey

DBYXZCXUSIFREJ-LMCJYOGESA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -1.10E+00 (none)   EXP
Atmospheric OH Rate Constant 3.17E-10 cm3/molecule-sec 25 EST

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