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2-Deacetoxytaxinine B

CAT: 0931-TN5569Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5569Size:5 mg
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CAS Number
191547-12-3
Bioactivity
2-Deacetoxytaxinine B is a strongly inhibitor against U46619-induced aggregation, it shows strong inhibitory effects against arachidonic acid (AA) -induced aggregation.
Smiles
CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@H]3C[C@@H]4CC(=O)C(=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]13C)C4(C)C)C
Molecular Formula
C35H42O9
Molecular Weight
606.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Deacetoxytaxinine B

(1R,3R,5S,7S,8S,9R,10R)-7,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate has been reported in Taxus wallichiana with data available.

CAS Number191547-12-3
PubChem CID6442229
IUPAC Name[(1R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
Molecular FormulaC35H42O9
Molecular Weight606.7
XLogP4.7
Topological Polar Surface Area122
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1270
SMILES
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1
InChIKey
OBBKIKZFVSBXJQ-QJKHZRRKSA-N
Chemical Structure
2D Structure
2D structure of 2-Deacetoxytaxinine B
CAS: 191547-12-3
CID: 6442229
Formula: C35H42O9
MW: 606.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.7
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass606.28288291
Monoisotopic Mass606.28288291
Topological Polar Surface Area122 Ų
Heavy Atom Count44
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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