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Sibiricose A4

CAT: 0804-HY-N13468Size: 1 EachDry Ice: NoHazardous: No
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Description
Sibiricose A4 is a natural product[1].
CAS Number
241125-73-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/sibiricose-a4.html
Smiles
OC[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)OC(/C=C/C2=CC(OC)=C(C(OC)=C2)O)=O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)OC(/C=C/C4=CC(OC)=C(C(OC)=C4)O)=O)CO
Molecular Formula
C34H42O19
Molecular Weight
754.69
References & Citations
[1]Harvey A L. Natural products in drug discovery[J]. Drug discovery today, 2008, 13 (19-20) : 894-901.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS Number241125-73-5
PubChem CID162639150
IUPAC Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Molecular FormulaC34H42O19
Molecular Weight754.7
XLogP-0.3
Topological Polar Surface Area279
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Heavy Atom Count53
Formal Charge0
Complexity1210
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@]3([C@@H]([C@H]([C@@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)CO
InChI
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)40)5-7-24(38)50-31-23(14-36)49-33(30(44)29(31)43)53-34(15-37)32(28(42)22(13-35)52-34)51-25(39)8-6-17-11-20(47-3)27(41)21(12-17)48-4/h5-12,22-23,28-33,35-37,40-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23+,28-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
HDKAQDYJCHFCIH-RZRVYIQGSA-N
Chemical Structure
2D Structure
2D structure of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS: 241125-73-5
CID: 162639150
Formula: C34H42O19
MW: 754.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight754.7
XLogP3-0.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Exact Mass754.23202911
Monoisotopic Mass754.23202911
Topological Polar Surface Area279 Ų
Heavy Atom Count53
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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