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3-Hydroxymirificin

CAT: 1410-M31820-01Size: 1 EachDry Ice: NoHazardous: No
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Description
3'-Hydroxymirificin is a natural product for research related to life sciences.
CAS Number
168035-02-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
564.5
Molecular Formula
C26H28O14
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

3'-Hydroxymirificin
CAS Number168035-02-7
PubChem CID145874175
IUPAC Name8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Molecular FormulaC26H28O14
Molecular Weight564.5
XLogP-2.1
Topological Polar Surface Area236
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity946
SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-16-19(32)20(33)21(34)23(40-16)17-14(29)4-2-11-18(31)12(6-37-22(11)17)10-1-3-13(28)15(30)5-10/h1-6,16,19-21,23-25,27-30,32-36H,7-9H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
InChIKey
UXSOWCXXXQKAGC-QOIVFALESA-N
Chemical Structure
2D Structure
2D structure of 3'-Hydroxymirificin
CAS: 168035-02-7
CID: 145874175
Formula: C26H28O14
MW: 564.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.5
XLogP3-2.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass564.14790556
Monoisotopic Mass564.14790556
Topological Polar Surface Area236 Ų
Heavy Atom Count40
Formal Charge0
Complexity946
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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