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3-O-Methylducheside A

CAT: 0931-TN5651Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5651Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
62218-23-9
Bioactivity
3-O-Methylducheside A is a natural product for research related to life sciences. The catalog number is TN5651 and the CAS number is 62218-23-9.
Smiles
COc1c(O)cc2c3c1oc(=O)c1cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(oc2=O)c31 |r|
Molecular Formula
C21H18O12
Molecular Weight
462.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-O-Methylducheside A

3-O-MethylduchesideA has been reported in Castanopsis fissa, Platycarya strobilacea, and other organisms with data available.

CAS Number62218-23-9
PubChem CID10457042
IUPAC Name6-hydroxy-7,14-dimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Molecular FormulaC21H18O12
Molecular Weight462.4
XLogP0
Topological Polar Surface Area170
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity776
SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O
InChI
InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1
InChIKey
UDWUZPSSUIWBKB-LAPUEANGSA-N
Chemical Structure
2D Structure
2D structure of 3-O-Methylducheside A
CAS: 62218-23-9
CID: 10457042
Formula: C21H18O12
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP30
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass462.07982601
Monoisotopic Mass462.07982601
Topological Polar Surface Area170 Ų
Heavy Atom Count33
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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