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Wenchuanensin

CAT: 0931-T125728-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T125728-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
155961-85-6
Target
Others
Related Pathways
Others
Bioactivity
Wenchuanensin is a natural product that can be used as a reference standard. The CAS number of Wenchuanensin is 155961-85-6.
Smiles
COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2=O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC
Molecular Formula
C27H32O12
Molecular Weight
548.541
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Wenchuanensin
CAS Number155961-85-6
PubChem CID146115999
IUPAC Name(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Molecular FormulaC27H32O12
Molecular Weight548.5
XLogP1.6
Topological Polar Surface Area163
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity814
SMILES
COC1=C(C(=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
InChI
InChI=1S/C27H32O12/c1-33-19-8-14(9-20(25(19)34-2)38-27-24(31)23(30)22(29)21(10-28)39-27)6-16-15(11-35-26(16)32)5-13-3-4-17-18(7-13)37-12-36-17/h3-4,7-9,15-16,21-24,27-31H,5-6,10-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,27+/m0/s1
InChIKey
IHHVVZIYYNPSLX-WROWPOPMSA-N
Chemical Structure
2D Structure
2D structure of Wenchuanensin
CAS: 155961-85-6
CID: 146115999
Formula: C27H32O12
MW: 548.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.5
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass548.18937645
Monoisotopic Mass548.18937645
Topological Polar Surface Area163 Ų
Heavy Atom Count39
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5791195Wenchuanensin

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