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13-cis-Acitretin Glucuronide

CAT: 1596-AR-A01259-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01259-01Size:10 Units
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CAS Number
146090-81-5
Synonyms
(2S,3S,4S,5R,6S) -3,4,5-trihydroxy-6- (((2Z,4E,6E,8E) -9- (4-methoxy-2,3,6-trimethylphenyl) -3,7-dimethylnona-2,4,6,8-tetraenoyl) oxy) tetrahydro-2H-pyran-2-carboxylic acid; Isoacitretin Glucuronide
Molecular Formula
C27H34O9
Molecular Weight
502.57
API Name
Acitretin

Chemical Information

13-cis Acitretin O-beta-D-Glucuronide
CAS Number146090-81-5
PubChem CID71313019
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxyoxane-2-carboxylic acid
Molecular FormulaC27H34O9
Molecular Weight502.6
XLogP4.6
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity890
SMILES
CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C)C)C)OC
InChI
InChI=1S/C27H34O9/c1-14(10-11-19-16(3)13-20(34-6)18(5)17(19)4)8-7-9-15(2)12-21(28)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h7-13,22-25,27,29-31H,1-6H3,(H,32,33)/b9-7+,11-10+,14-8+,15-12-/t22-,23-,24+,25-,27+/m0/s1
InChIKey
JBZDSEGJHOGTFE-HTUSQDISSA-N
Chemical Structure
2D Structure
2D structure of 13-cis Acitretin O-beta-D-Glucuronide
CAS: 146090-81-5
CID: 71313019
Formula: C27H34O9
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass502.22028266
Monoisotopic Mass502.22028266
Topological Polar Surface Area143 Ų
Heavy Atom Count36
Formal Charge0
Complexity890
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-A033016-0113-Cis-Acitretin Glucuronide
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ZDA79236-01Acitretin o-β-D-glucuronide
294559-0113-cis-Retinoyl b-D-glucuronide
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