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Oxocrebanine

CAT: 0931-T81587-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81587-02Size:50 mg
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CAS Number
38826-42-5
Bioactivity
Oxocrebanine, an aporphine alkaloid present in Fissistigma poilanei (Annonaceae) [1], is identified as a constituent of this botanical species.
Smiles
O=C1C2=NC=CC3=CC=4OCOC4C(C=5C=CC(OC)=C(OC)C15)=C23
Molecular Formula
C19H13NO5
Molecular Weight
335.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oxocrebanine

8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 9,10-dimethoxy- has been reported in Stephania hainanensis, Stephania venosa, and other organisms with data available.

CAS Number38826-42-5
PubChem CID3084713
IUPAC Name15,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
Molecular FormulaC19H13NO5
Molecular Weight335.3
XLogP3.3
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity542
SMILES
COC1=C(C2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)OC
InChI
InChI=1S/C19H13NO5/c1-22-11-4-3-10-14-13-9(7-12-19(14)25-8-24-12)5-6-20-16(13)17(21)15(10)18(11)23-2/h3-7H,8H2,1-2H3
InChIKey
MRMACEXMVLHBJQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Oxocrebanine
CAS: 38826-42-5
CID: 3084713
Formula: C19H13NO5
MW: 335.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.3
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass335.07937252
Monoisotopic Mass335.07937252
Topological Polar Surface Area66.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity542
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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