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Lasiocarpine HCl

CAT: 0013-GTR19193954Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193954Size:25 mg
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Description
Lasiocarpine HCl is a pyrrolizidine alkaloid known for its hepatotoxic and carcinogenic properties. It serves as a research tool for studying chemical-induced liver injury and genotoxicity in both in vitro cellular models and in vivo toxicological research.
CAS Number
1976-49-4
Field of Research
Metabolism Research
Smiles
Cl.[H][C@@]12[C@H] (CCN1CC=C2COC (=O) [C@@] (O) ([C@@H] (C) OC) C (C) (C) O) OC (=O) C (\C) =C/C |c:8, @:20|
Molecular Formula
C21H34ClNO7
Molecular Weight
447.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lasiocarpine hydrochloride
CAS Number1976-49-4
PubChem CID6433309
IUPAC Name[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate chloride
Molecular FormulaC21H34ClNO7
Molecular Weight447.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity699
SMILES
C/C=C(\C)/C(=O)O[C@H]1CC[NH+]2C1C(=CC2)COC(=O)C([C@@H](C)OC)(C(C)(C)O)O.[Cl-]
InChI
InChI=1S/C21H33NO7.ClH/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25;/h7-8,14,16-17,25-26H,9-12H2,1-6H3;1H/b13-7+;/t14-,16+,17?,21?;/m1./s1
InChIKey
AXFWTDZYIYQSCJ-PQRPARGCSA-N
Chemical Structure
2D Structure
2D structure of Lasiocarpine hydrochloride
CAS: 1976-49-4
CID: 6433309
Formula: C21H34ClNO7
MW: 447.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight447.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass447.2023801
Monoisotopic Mass447.2023801
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity699
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes