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Jacobine

CAT: 0926-BJ161539-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BJ161539-01Size:1 mg
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CAS Number
6870-67-3
Smiles
C[C@@H]1C[C@]2 ([C@@H] (O2) C) C (=O) O[C@@H]3CCN4[C@@H]3C (=CC4) COC (=O) [C@]1 (C) O
Molecular Formula
C18H25NO6
Molecular Weight
351.39 g/mol
Controlled
No

Chemical Information

Jacobine

Jacobine is a pyrrolizine alkaloid.

CAS Number6870-67-3
PubChem CID442741
IUPAC Name(1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
Molecular FormulaC18H25NO6
Molecular Weight351.4
XLogP0.3
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity647
SMILES
C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
InChI
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
InChIKey
IAPHXJRHXBQDQJ-WKMWQDDRSA-N
Chemical Structure
2D Structure
2D structure of Jacobine
CAS: 6870-67-3
CID: 442741
Formula: C18H25NO6
MW: 351.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.4
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass351.16818752
Monoisotopic Mass351.16818752
Topological Polar Surface Area88.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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