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Coreoside B

CAT: 0127-BUP01804-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01804-01Size:1 mg
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CAS Number
1580464-83-0
Purity
=98%
Smiles
O([C@H]1[C@H](OC(CC/C=C/C#CC#C/C=C/CO)CCO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2

Chemical Information

Coreoside B
CAS Number1580464-83-0
PubChem CID155289777
IUPAC Name(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[(6E,12E)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Molecular FormulaC25H36O12
Molecular Weight528.5
XLogP-2
Topological Polar Surface Area199
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity864
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(CC/C=C/C#CC#C/C=C/CO)CCO)CO)O)O)O)O)O
InChI
InChI=1S/C25H36O12/c26-12-9-7-5-3-1-2-4-6-8-10-16(11-13-27)35-25-23(21(32)20(31)18(14-28)36-25)37-24-22(33)19(30)17(29)15-34-24/h4,6-7,9,16-33H,8,10-15H2/b6-4+,9-7+/t16?,17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1
InChIKey
DJUIHAHXAHDXGQ-PABXJNOPSA-N
Chemical Structure
2D Structure
2D structure of Coreoside B
CAS: 1580464-83-0
CID: 155289777
Formula: C25H36O12
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP3-2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass528.22067658
Monoisotopic Mass528.22067658
Topological Polar Surface Area199 Ų
Heavy Atom Count37
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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