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5-Acetyltaxachitriene A

CAT: 0931-TN3103Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN3103Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
187988-48-3
Target
Others
Related Pathways
Others
Bioactivity
5-Acetyltaxachitriene A is a natural product from Taxus mairei.
Smiles
[H][C@]12C[C@H](OC(C)=O)C(C)=C([C@@]([H])(OC(C)=O)\C(OC(C)=O)=C(C)\[C@H](C[C@H](OC(C)=O)C(COC(C)=O)=C[C@@H]1OC(C)=O)OC(C)=O)C2(C)C |c:21,t:9|
Molecular Formula
C34H46O14
Molecular Weight
678.728
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Acetyltaxachitriene A
CAS Number187988-48-3
PubChem CID85423125
IUPAC Name(2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl)methyl acetate
Molecular FormulaC34H46O14
Molecular Weight678.7
XLogP1.1
Topological Polar Surface Area184
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count48
Formal Charge0
Complexity1410
SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C34H46O14/c1-16-27(43-19(4)36)13-26-30(46-22(7)39)12-25(15-42-18(3)35)29(45-21(6)38)14-28(44-20(5)37)17(2)32(47-23(8)40)33(48-24(9)41)31(16)34(26,10)11/h12,26-30,33H,13-15H2,1-11H3
InChIKey
CVVZHAQTJYVJBN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Acetyltaxachitriene A
CAS: 187988-48-3
CID: 85423125
Formula: C34H46O14
MW: 678.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.7
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass678.28875614
Monoisotopic Mass678.28875614
Topological Polar Surface Area184 Ų
Heavy Atom Count48
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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