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Tetraacetylsecologanin

CAT: 0013-GTR19222755-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222755-01Size:100 mg
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Description
Tetraacetylsecologanin is a bioactive secoiridoid glycoside derivative used in research on natural product biosynthesis and medicinal chemistry. It serves as a key biosynthetic intermediate and precursor in vitro for investigating the production of complex indole alkaloids.
CAS Number
27856-66-2
Smiles
COC (=O) C1=CO[C@@H] (O[C@@H]2O[C@H] (COC (C) =O) [C@@H] (OC (C) =O) [C@H] (OC (C) =O) [C@H]2OC (C) =O) [C@H] (C=C) [C@@H]1CC=O
Molecular Formula
C25H32O14
Molecular Weight
556.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tetraacetylsecologanin

structure in first source

CAS Number27856-66-2
PubChem CID179500
IUPAC Namemethyl 3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Molecular FormulaC25H32O14
Molecular Weight556.5
XLogP0.1
Topological Polar Surface Area176
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count39
Formal Charge0
Complexity987
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(C(C(=CO2)C(=O)OC)CC=O)C=C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H32O14/c1-7-16-17(8-9-26)18(23(31)32-6)10-34-24(16)39-25-22(37-15(5)30)21(36-14(4)29)20(35-13(3)28)19(38-25)11-33-12(2)27/h7,9-10,16-17,19-22,24-25H,1,8,11H2,2-6H3/t16?,17?,19-,20-,21+,22-,24?,25+/m1/s1
InChIKey
XQVQOVDNWBXCHM-FYXMLKLGSA-N
Chemical Structure
2D Structure
2D structure of Tetraacetylsecologanin
CAS: 27856-66-2
CID: 179500
Formula: C25H32O14
MW: 556.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.5
XLogP30.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass556.17920569
Monoisotopic Mass556.17920569
Topological Polar Surface Area176 Ų
Heavy Atom Count39
Formal Charge0
Complexity987
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5784310Tetraacetylsecologanin

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