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Brucine Anhydrous 99% AR

CAT: 1507-52600025Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1507-52600025Size:25 mg
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CAS Number
357-57-3
HSN Code
29397900

Chemical Information

Brucine

Brucine is an organic heteroheptacyclic compound and a monoterpenoid indole alkaloid.

CAS Number357-57-3
PubChem CID442021
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Molecular FormulaC23H26N2O4
Molecular Weight394.5
XLogP1
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity785
SMILES
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC
InChI
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
Chemical Structure
2D Structure
2D structure of Brucine
CAS: 357-57-3
CID: 442021
Formula: C23H26N2O4
MW: 394.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.5
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass394.18925731
Monoisotopic Mass394.18925731
Topological Polar Surface Area51.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity785
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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CatalogName
263316-01Brucine, anhydrous
OR1078239Brucine Anhydrous
00526 00025Brucine Anhydrous 99% AR
27691-01Brucine Anhydrous Reagent Grade, 98%
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sc-234223Brucine hydrate
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