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Dehydroretrorsine

CAT: 0013-GTR19223559-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223559-02Size:500 mg
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Description
Dehydroretrorsine is a metabolite of the pyrrolizidine alkaloid retrorsine. It is used in research to study hepatotoxicity and bioactivation pathways, serving as a reference standard in both in vitro metabolic studies and in vivo models of liver injury.
CAS Number
23092-97-9
Smiles
[H][C@]12CCn3ccc (COC (=O) [C@@] (O) (CO) [C@H] (C) C\C (=C\C) C (=O) O1) c23
Molecular Formula
C18H23NO6
Molecular Weight
349.383
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dehydroretrorsine

structure

CAS Number23092-97-9
PubChem CID6440870
IUPAC Name(1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8-dione
Molecular FormulaC18H23NO6
Molecular Weight349.4
XLogP0.9
Topological Polar Surface Area98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity576
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C
InChI
InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,11,14,20,23H,5,7-10H2,1-2H3/b12-3-/t11-,14-,18-/m1/s1
InChIKey
HEVMYCOMWSDUCL-UQLKVITLSA-N
Chemical Structure
2D Structure
2D structure of Dehydroretrorsine
CAS: 23092-97-9
CID: 6440870
Formula: C18H23NO6
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass349.15253745
Monoisotopic Mass349.15253745
Topological Polar Surface Area98 Ų
Heavy Atom Count25
Formal Charge0
Complexity576
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T31367-01Dehydroretrorsine

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