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5-Epicanadensene

CAT: 0804-HY-N7711Size: 1 EachDry Ice: NoHazardous: No
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Description
5-Epicanadensene is a Diterpenoids product that can be isolated from the branches of Taxus sumatrana.[1].
CAS Number
220384-17-8
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/5-epicanadensene.html
Smiles
O[C@H]1C[C@H](OC(C)=O)/C(C)=C(OC(C)=O)\[C@H](OC(C)=O)C(C2(C)C)=C(C)[C@@H](OC(C)=O)C[C@@]2([H])[C@@H](OC(C)=O)/C=C1\CO
Molecular Formula
C30H42O12
Molecular Weight
594.65
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

CID 6325136

5-Epicanadensene has been reported in Taxus cuspidata, Taxus canadensis, and Taxus baccata with data available.

CAS Number220384-17-8
PubChem CID6325136
IUPAC Name[(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,5,10-tetraacetyloxy-7-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
XLogP0.5
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity1190
SMILES
CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/CO)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-26(40-18(5)34)10-21(13-31)23(37)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/b21-10+,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1
InChIKey
USDGRBIQBGVGOS-LBAPPZQKSA-N
Chemical Structure
2D Structure
2D structure of CID 6325136
CAS: 220384-17-8
CID: 6325136
Formula: C30H42O12
MW: 594.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.6
XLogP30.5
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 Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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