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Phenolphthalein Glucuronide, Sodium Salt

CAT: 0024-sc-286651CSize: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-286651CSize:1 g
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CAS Number
6820-54-8

Chemical Information

Phenolphthalein Glucuronide, Sodium Salt
CAS Number6820-54-8
PubChem CID23708193
IUPAC Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylate
Molecular FormulaC26H21NaO10
Molecular Weight516.4
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity811
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O.[Na+]
InChI
InChI=1S/C26H22O10.Na/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32;/h1-12,19-22,25,27-30H,(H,31,32);/q;+1/p-1/t19-,20-,21+,22-,25+,26?;/m0./s1
InChIKey
GBLJULUMBNYFAK-PDFLYTMFSA-M
Chemical Structure
2D Structure
2D structure of Phenolphthalein Glucuronide, Sodium Salt
CAS: 6820-54-8
CID: 23708193
Formula: C26H21NaO10
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass516.10324114
Monoisotopic Mass516.10324114
Topological Polar Surface Area166 Ų
Heavy Atom Count37
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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