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(+) -Amabiline

CAT: 0926-SAA95843-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-SAA95843-02Size:5 mg
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CAS Number
17958-43-9
MDL Number
MFCD31725888
Smiles
CC (C) (C) OC (=O) N1CC (C1) C2=NC=CN=C2Cl
Molecular Formula
C15H25NO4
Molecular Weight
283.36 g/mol
Controlled
No

Chemical Information

((7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl (2S,3S)-2,3-dihydroxy-2-(1-methylethyl)butanoate

Amabiline is a carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has a role as a plant metabolite. It is a tertiary alcohol, a carboxylic ester, a secondary alcohol, a member of pyrrolizines, a butyrate ester and a pyrrolizidine alkaloid.

CAS Number17958-43-9
PubChem CID442706
IUPAC Name[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Molecular FormulaC15H25NO4
Molecular Weight283.36
XLogP0.5
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity407
SMILES
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
InChI
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1
InChIKey
DRVWTOSBCBKXOR-WHOFXGATSA-N
Chemical Structure
2D Structure
2D structure of ((7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl (2S,3S)-2,3-dihydroxy-2-(1-methylethyl)butanoate
CAS: 17958-43-9
CID: 442706
Formula: C15H25NO4
MW: 283.36
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight283.36
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass283.17835828
Monoisotopic Mass283.17835828
Topological Polar Surface Area70 Ų
Heavy Atom Count20
Formal Charge0
Complexity407
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5774808Amabiline
441302-01(+) -Amabiline
TRC-A575970-50MG(+)-Amabiline
TRC-A575971-5MGAmabiline N-Oxide

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