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Isosteviol Acyl-β-D-glucuronide

CAT: 0024-sc-215201Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-215201Size:10 mg
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CAS Number
1080018-94-5

Chemical Information

CID 134813516
CAS Number1080018-94-5
PubChem CID134813516
IUPAC Name(3S,6S)-3,4,5-trihydroxy-6-[(1S,4S,5R,9R,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylic acid
Molecular FormulaC26H38O9
Molecular Weight494.6
XLogP2.8
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity936
SMILES
C[C@]12CC[C@H]3[C@]4(CCC[C@@]([C@H]4CC[C@]3(C1)CC2=O)(C)C(=O)O[C@H]5C(C([C@@H](C(O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C26H38O9/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32)/t13-,14-,16?,17-,18?,19?,21-,23-,24-,25+,26+/m0/s1
InChIKey
HIZZTUWFGBYLHI-GPJCXKPLSA-N
Chemical Structure
2D Structure
2D structure of CID 134813516
CAS: 1080018-94-5
CID: 134813516
Formula: C26H38O9
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass494.25158279
Monoisotopic Mass494.25158279
Topological Polar Surface Area151 Ų
Heavy Atom Count35
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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