Product Name
e-Retinoylb-glucuronide
Category
Heterocyclic Organic Compound
Synonyms
Tretinoin glucuronide
IUPAC Name
(2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula
C26H36O8
Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1
InChI Key
MTGFYEHKPMOVNE-NEFMKCFNSA-N
Boiling Point
670.4 °C/760 mmHg
Solubility
Slightly soluble in DMSO, water
Appearance
Light yellow solid
Storage
Amber vial, -20 °C freezer, under inert atmosphere
Isomeric SMILES
CC1=C(C(CCC1)(C)C)/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
Monoisotopic Mass
476.24101810
Topological Polar Surface Area
134 Ų