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Hemiphroside A

CAT: 0013-GTR19181399Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19181399Size:5 mg
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Description
Hemiphroside A
CAS Number
165338-27-2
Smiles
COc1ccc (CCO[C@@H]2O[C@H] (CO) [C@@H] (OC (=O) \C=C\c3ccc (O) c (OC) c3) [C@H] (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) [C@H]2O) cc1O
Molecular Formula
C31H40O16
Molecular Weight
668.645
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 124222271
CAS Number165338-27-2
PubChem CID124222271
IUPAC Name[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC31H40O16
Molecular Weight668.6
XLogP-0.4
Topological Polar Surface Area244
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count47
Formal Charge0
Complexity985
SMILES
COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O
InChI
InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)35)9-10-43-30-27(40)29(47-31-26(39)25(38)24(37)21(13-32)44-31)28(22(14-33)45-30)46-23(36)8-5-15-3-6-17(34)20(12-15)42-2/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3
InChIKey
VKUXVDUAEAQCSK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 124222271
CAS: 165338-27-2
CID: 124222271
Formula: C31H40O16
MW: 668.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight668.6
XLogP3-0.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass668.23163518
Monoisotopic Mass668.23163518
Topological Polar Surface Area244 Ų
Heavy Atom Count47
Formal Charge0
Complexity985
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5762510Hemiphroside A
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HY-N8868Hemiphroside B nonaacetate

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