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Substance Name: Digoxin-16'-glucuronide
RN: 68325-31-5
InChIKey: PQQJLQOVPLELNH-UHFFFAOYSA-N

Molecular Formula

  • C47-H72-O20

Molecular Weight

  • 957.0658
 
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Names and Synonyms

Name of Substance

  • Digoxin-16'-glucuronide

Synonym

  • DG-Gluc

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)-12,14-dihydroxy-, (3beta,5beta,12beta)-

Registry Numbers

CAS Registry Number

  • 68325-31-5

System Generated Number

  • 0068325315

Structure Descriptors

InChI

1S/C47H72O20/c1-19-39(64-34-16-29(49)40(20(2)61-34)65-35-17-30(50)41(21(3)62-35)66-44-38(55)36(53)37(54)42(67-44)43(56)57)28(48)15-33(60-19)63-24-8-10-45(4)23(13-24)6-7-26-27(45)14-31(51)46(5)25(9-11-47(26,46)58)22-12-32(52)59-18-22/h12,19-21,23-31,33-42,44,48-51,53-55,58H,6-11,13-18H2,1-5H3,(H,56,57)

InChIKey

PQQJLQOVPLELNH-UHFFFAOYSA-N

Smiles

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -1.77E+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.