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Pseudolaric acid C2-O-β-D-glucoside

CAT: 0931-T81363-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81363-01Size:5 mg
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CAS Number
1206462-80-7
Bioactivity
Pseudolaric acid C2-O-β-D-glucoside, a natural product, is isolated from *Pseudolarix kaempferi* [1].
Smiles
O(C(C)=O)[C@]12[C@@]3(CC[C@]1([C@](/C=C/C=C(/C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=O)\C)(C)OC3=O)[H])CC=C(C(O)=O)CC2
Molecular Formula
C28H36O13
Molecular Weight
580.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pseudolaric acid C2-O-|A-D-glucoside
CAS Number1206462-80-7
PubChem CID131676061
IUPAC Name(1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid
Molecular FormulaC28H36O13
Molecular Weight580.6
XLogP0.2
Topological Polar Surface Area206
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity1190
SMILES
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C28H36O13/c1-14(23(36)39-24-21(33)20(32)19(31)17(13-29)38-24)5-4-9-26(3)18-8-11-27(25(37)41-26)10-6-16(22(34)35)7-12-28(18,27)40-15(2)30/h4-6,9,17-21,24,29,31-33H,7-8,10-13H2,1-3H3,(H,34,35)/b9-4+,14-5+/t17-,18+,19-,20+,21-,24+,26-,27-,28+/m1/s1
InChIKey
QFVWDXTWHOCSDY-IAPXLCFDSA-N
Chemical Structure
2D Structure
2D structure of Pseudolaric acid C2-O-|A-D-glucoside
CAS: 1206462-80-7
CID: 131676061
Formula: C28H36O13
MW: 580.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.6
XLogP30.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass580.21559120
Monoisotopic Mass580.21559120
Topological Polar Surface Area206 Ų
Heavy Atom Count41
Formal Charge0
Complexity1190
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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