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Trachelanthamine

CAT: 0013-GTR19221883-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221883-01Size:1 mg
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Description
Trachelanthamine is a pyrrolizidine alkaloid isolated from the medicinal plant Eupatorium fortunei. It serves as a research tool for investigating the biological activities and potential pharmacological properties of natural alkaloids in various in vitro biochemical assays.
CAS Number
14140-18-2
Smiles
C (OC ([C@] (C (C) C) ([C@@H] (C) O) O) =O) [C@H]1[C@]2 (N (CC1) CCC2) [H]
Molecular Formula
C15H27NO4
Molecular Weight
285.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trachelanthamine
CAS Number14140-18-2
PubChem CID26477
IUPAC Name[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Molecular FormulaC15H27NO4
Molecular Weight285.38
XLogP1.4
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity360
SMILES
CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
InChI
InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1
InChIKey
BWQSLRZZOVFVHJ-VYHDIPPYSA-N
Chemical Structure
2D Structure
2D structure of Trachelanthamine
CAS: 14140-18-2
CID: 26477
Formula: C15H27NO4
MW: 285.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight285.38
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass285.19400834
Monoisotopic Mass285.19400834
Topological Polar Surface Area70 Ų
Heavy Atom Count20
Formal Charge0
Complexity360
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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