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Daphniyunnine B

CAT: 0804-HY-N8806Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N8806Size:1 Each
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Description
Daphniyunnine B is a Alkaloids product that can be isolated from the leaves and stems of Daphniphyllum macropodum Miq.[1].
CAS Number
881388-88-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/daphniyunnine-b.html
Smiles
C[C@@]1([C@]2([H])N(C3)C[C@@]1([H])CCC4=O)[C@@](C([C@]([C@@H]3C)([H])C2)=O)(CC5)C4=C5CCO
Molecular Formula
C21H29NO3
Molecular Weight
343.46
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Daphniyunnine B
CAS Number881388-88-1
PubChem CID11638745
IUPAC Name(1S,9S,13S,14R,16R,17S)-4-(2-hydroxyethyl)-13,17-dimethyl-11-azapentacyclo[12.3.1.01,5.09,17.011,16]octadec-4-ene-6,18-dione
Molecular FormulaC21H29NO3
Molecular Weight343.5
XLogP1.2
Topological Polar Surface Area57.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity697
SMILES
C[C@@H]1CN2C[C@H]3CCC(=O)C4=C(CC[C@]45[C@]3([C@H]2C[C@H]1C5=O)C)CCO
InChI
InChI=1S/C21H29NO3/c1-12-10-22-11-14-3-4-16(24)18-13(6-8-23)5-7-21(18)19(25)15(12)9-17(22)20(14,21)2/h12,14-15,17,23H,3-11H2,1-2H3/t12-,14-,15-,17-,20-,21+/m1/s1
InChIKey
XALHQXXUICHGPI-YSQOEHLKSA-N
Chemical Structure
2D Structure
2D structure of Daphniyunnine B
CAS: 881388-88-1
CID: 11638745
Formula: C21H29NO3
MW: 343.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.5
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass343.21474379
Monoisotopic Mass343.21474379
Topological Polar Surface Area57.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity697
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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