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Taxayuntin

CAT: 0804-HY-N1173Size: 1 EachDry Ice: NoHazardous: No
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Description
Taxayuntin (Taxayunnansin A; 13-Decinnamoyltaxchinin B) is a taxane diterpenoid isolated from Taxus yunnanensis[1].
CAS Number
153229-31-3
Product Name Alternative
Taxayunnansin A; 13-Decinnamoyltaxchinin B
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/taxayuntin.html
Solubility
10 mM in DMSO
Smiles
O[C@@H]1C(C)=C2[C@@H](OC(C3=CC=CC=C3)=O)[C@H](OC(C)=O)[C@@]([C@@H](OC(C)=O)C4)(C)[C@]([C@@]5(OC(C)=O)[C@]4([H])OC5)([H])[C@H](OC(C)=O)[C@]2(C(C)(O)C)C1
Molecular Formula
C35H44O13
Molecular Weight
672.72
References & Citations
[1]Zhang H, et al. Taxanes from Taxus yunnanensis[J]. Phytochemistry, 1995, 39 (5) : 1147-1151.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Taxayunnansin A

(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetrakis(acetyloxy)-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate has been reported in Taxus cuspidata, Taxus baccata, and Taxus wallichiana with data available.

CAS Number153229-31-3
PubChem CID15433131
IUPAC Name[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
Molecular FormulaC35H44O13
Molecular Weight672.7
XLogP1.4
Topological Polar Surface Area181
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count48
Formal Charge0
Complexity1380
SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1
InChIKey
IKDVXNASCSGIHM-SZBOGCPYSA-N
Chemical Structure
2D Structure
2D structure of Taxayunnansin A
CAS: 153229-31-3
CID: 15433131
Formula: C35H44O13
MW: 672.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight672.7
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass672.27819145
Monoisotopic Mass672.27819145
Topological Polar Surface Area181 Ų
Heavy Atom Count48
Formal Charge0
Complexity1380
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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