Basic information
- CAS
124409-20-7- Standard SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C(O)C2C=C(O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21- InChIKey
WELRIRULFRCLGJ-SZKHFFEUSA-N- Molecular formula
- C23H38O9
- Average molar mass
- 458.5 g/mol
- Monoisotopic mass
- 458.25158279
Names & identifiers
- Preferred name
- (3r,5r)-3,5-Dihydroxy-7-[(1r,2r,6s,8s,8ar)-3,5,6-trihydroxy-2-methyl-8-{[(2s)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoic acid
- IUPAC
- (3R,5R)-7-[(1R,2R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Names & synonyms
Triol-pravastatinDTXSID40924796(3r,5r)-3,5-dihydroxy-7-[(1r,2r,6s,8s,8ar)-3,5,6-trihydroxy-2-methyl-8-{[(2s)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoic acid3,5-Dihydroxy-7-{3,5,6-trihydroxy-2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}heptanoic acid
Database identifiers
- CAS
124409-20-7- PubChem CID
- 63012
- DTXSID
DTXSID40924796
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 678
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Pravastatin
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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