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Substance Name: 12-O-Acetyldigoxin
RN: 20991-71-3
InChIKey: RNBLZKNCMWHSIG-DXJNJSHLSA-N

Molecular Formula

  • C43-H66-O15

Molecular Weight

  • 822.9794
 
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Names and Synonyms

Results Name

  • 12-O-Acetyldigoxin

Synonyms

  • 12-Acetyldigoxin
  • 12-O-Acetyldigoxin
  • Digoxigenin tridigitoxoside-12-acetate
  • Digoxin 12beta-acetate
  • Digoxin, 12-acetate
  • EINECS 244-139-7

Systematic Name

  • Card-20(22)-enolide, 12-(acetyloxy)-3-((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,12beta)-

Registry Numbers

CAS Registry Number

  • 20991-71-3

System Generated Number

  • 0020991713

Structure Descriptors

InChI

1S/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1

InChIKey

RNBLZKNCMWHSIG-DXJNJSHLSA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.29 (none)   EXP
Water Solubility 0.058 mg/L 25 EST
Vapor Pressure 1.46E-30 mm Hg 25 EST
Henry's Law Constant 3.03E-28 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.39E-10 cm3/molecule-sec 25 EST

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