| CAS Number | 115005-78-2 |
| Catalog Number | AG000FL6(AGN-PC-0P70ZN) |
| Chemical Name | 4-Hydroxy Propofol 4-O-b-D-Glucuronide |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid |
| InChI | InChI=1S/C18H26O8/c1-7(2)10-5-9(6-11(8(3)4)12(10)19)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h5-8,13-16,18-22H,1-4H3,(H,23,24)/t13-,14-,15+,16-,18+/m0/s1 |
| InChI Key | UXCRGVWMLWGVRH-RNGZQALNSA-N |
| MDL Number | MFCD08063723 |
| Molecular Formula | C18H26O8 |
| Molecular Weight | 370.3942 |
| SMILES | O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC1=CC(=C(C(=C1)C(C)C)O)C(C)C)C(=O)O |
| Synonyms | 4-Hydroxypropofol-4-O-b-D-glucuronide,
115005-78-2,
4-Hydroxy Propofol 4-O-beta-D-Glucuronide,
4-quinol glucuronide,
ZINC95921584,
W-200873,
beta-D-Glucopyranosiduronic acid, 4-hydroxy-3,5-bis(1-methylethyl)phenyl,
4-Hydroxy Propofol 4-O-b-D-Glucuronide,
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| Complexity | 464 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 370.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 370.398g/mol |
| Monoisotopic Mass | 370.163g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 137A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number