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Decinnamoyltaxagifine

CAT: 0926-FFA39469-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FFA39469-01Size:5 mg
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CAS Number
130394-69-3
Smiles
CC (=O) OC1CC (C (=C) C2C1 (C (C (C3 (C4 (COC3 (C (=O) CC4C2OC (=O) C) C) C) O) OC (=O) C) OC (=O) C) C) O
Molecular Formula
C28H38O12
Molecular Weight
566.6 g/mol
Controlled
No

Chemical Information

Decinnamoyltaxagifine

Decinnamoyltaxagifine has been reported in Taxus canadensis and Taxus baccata with data available.

CAS Number130394-69-3
PubChem CID75013075
IUPAC Name(3,4,11-triacetyloxy-2,8-dihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl) acetate
Molecular FormulaC28H38O12
Molecular Weight566.6
XLogP-0.2
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity1160
SMILES
CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)O
InChI
InChI=1S/C28H38O12/c1-12-18(33)10-20(37-13(2)29)26(7)21(12)22(38-14(3)30)17-9-19(34)27(8)28(35,25(17,6)11-36-27)24(40-16(5)32)23(26)39-15(4)31/h17-18,20-24,33,35H,1,9-11H2,2-8H3
InChIKey
NFUTVRWRWMCUTE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Decinnamoyltaxagifine
CAS: 130394-69-3
CID: 75013075
Formula: C28H38O12
MW: 566.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.6
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass566.23632664
Monoisotopic Mass566.23632664
Topological Polar Surface Area172 Ų
Heavy Atom Count40
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN3786Decinnamoyltaxagifine

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