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Taxachitriene B

CAT: 0804-HY-N9082Size: 1 EachDry Ice: NoHazardous: No
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Description
Taxachitriene B is a Diterpenoids product that can be isolated from the needles of the Chinese yew Taxus chinensis.[1].
CAS Number
167906-75-4
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/taxachitriene-b.html
Smiles
O=C(C)O/C1=C(C(CC(/C(CO)=C/C(C2CC(C(C)=C(C2(C)C)C1OC(C)=O)OC(C)=O)O)OC(C)=O)OC(C)=O)/C
Molecular Formula
C30H42O12
Molecular Weight
594.65
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

CID 131849428
CAS Number167906-75-4
PubChem CID131849428
IUPAC Name[2,3,5,7-tetraacetyloxy-10-hydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
Molecular FormulaC30H42O12
Molecular Weight594.6
XLogP0
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity1190
SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)CO)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-23(37)10-21(13-31)26(40-18(5)34)12-25(39-17(4)33)15(2)28(41-19(6)35)29(42-20(7)36)27(14)30(22,8)9/h10,22-26,29,31,37H,11-13H2,1-9H3
InChIKey
HTILKAOQIFDEET-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 131849428
CAS: 167906-75-4
CID: 131849428
Formula: C30H42O12
MW: 594.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.6
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass594.26762677
Monoisotopic Mass594.26762677
Topological Polar Surface Area172 Ų
Heavy Atom Count42
Formal Charge0
Complexity1190
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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