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Rauvoyunine B

CAT: 0804-HY-N1361Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N1361Size:1 Each
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Description
Rauvoyunine B is a Alkaloids product that can be isolated from the aerial parts of Rauvolfia yunnanensis.[1].
CAS Number
1414883-82-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/rauvoyunine-b.html
Smiles
CC(OC[C@@]1([C@@](C2=CC=C(O)C=C2N3)(C[C@]4([H])O5)[C@@]35[C@]6([H])C[C@@]1([H])/C(CN64)=C\C)C(OC)=O)=O
Molecular Formula
C23H26N2O6
Molecular Weight
426.46
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Rauvoyunine B
CAS Number1414883-82-1
PubChem CID131847821
IUPAC Namemethyl (1R,9S,11S,14E,15S,17S,19R)-19-(acetyloxymethyl)-14-ethylidene-5-hydroxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
Molecular FormulaC23H26N2O6
Molecular Weight426.5
XLogP1.4
Topological Polar Surface Area97.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity876
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=C4C=CC(=C6)O)O[C@H]2C5)(COC(=O)C)C(=O)OC
InChI
InChI=1S/C23H26N2O6/c1-4-13-10-25-18-8-16(13)21(20(28)29-3,11-30-12(2)26)22-9-19(25)31-23(18,22)24-17-7-14(27)5-6-15(17)22/h4-7,16,18-19,24,27H,8-11H2,1-3H3/b13-4-/t16-,18-,19-,21-,22-,23-/m0/s1
InChIKey
CLKVTWIYTILMIO-UFDFVOHESA-N
Chemical Structure
2D Structure
2D structure of Rauvoyunine B
CAS: 1414883-82-1
CID: 131847821
Formula: C23H26N2O6
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass426.17908655
Monoisotopic Mass426.17908655
Topological Polar Surface Area97.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity876
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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