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Trachelanthine

CAT: 0013-GTR19166641-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19166641-01Size:1 mg
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Description
Trachelanthine is a pyrrolizidine alkaloid isolated from the medicinal plant Eupatorium fortunei. It serves as a research tool for investigating alkaloid biosynthesis and has been utilized in in vitro studies to explore its biological activities and potential pharmacological properties.
CAS Number
510-19-0
Smiles
[C@] (C (OC[C@H]1[C@]2 (N (=O) (CC1) CCC2) [H]) =O) (C (C) C) ([C@@H] (C) O) O
Molecular Formula
C15H27NO5
Molecular Weight
301.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trachelanthine

Trachelanthine has been reported in Trachelanthus korolkowii with data available.

CAS Number510-19-0
PubChem CID10523
IUPAC Name[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Molecular FormulaC15H27NO5
Molecular Weight301.38
XLogP0.8
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count21
Formal Charge0
Complexity402
SMILES
CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O
InChI
InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1
InChIKey
DLNWZIVYKQXLTN-CGYUPCHJSA-N
Chemical Structure
2D Structure
2D structure of Trachelanthine
CAS: 510-19-0
CID: 10523
Formula: C15H27NO5
MW: 301.38
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.38
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass301.18892296
Monoisotopic Mass301.18892296
Topological Polar Surface Area84.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity402
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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