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21-Deoxyvomilenine

CAT: 0926-JBA02007-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-JBA02007-01Size:1 mg
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CAS Number
34020-07-0
MDL Number
MFCD26406036
Smiles
CC=C1CN2C3CC1C4C2CC5 (C4OC (=O) C) C3=NC6=CC=CC=C56
Molecular Formula
C21H22N2O2
Molecular Weight
334.4 g/mol
Controlled
No

Chemical Information

Vinorine

Vinorine is an acetate ester. It is functionally related to an ajmaline.

CAS Number34020-07-0
PubChem CID5281974
IUPAC Name[(1R,10S,12R,13E,16S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
Molecular FormulaC21H22N2O2
Molecular Weight334.4
XLogP1.9
Topological Polar Surface Area41.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity713
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56
InChI
InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1
InChIKey
CLDVMRAEPFQOSD-WEOXKLFPSA-N
Chemical Structure
2D Structure
2D structure of Vinorine
CAS: 34020-07-0
CID: 5281974
Formula: C21H22N2O2
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass334.168127949
Monoisotopic Mass334.168127949
Topological Polar Surface Area41.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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