methyl 7-[(1R,2R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

• ChemBase ID: 313109
• Molecular Formular: C22H38O5
• Molecular Mass: 382.53412
• Monoisotopic Mass: 382.27192432
• SMILES: C1(=O)CC([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(CCCC)(C)O)O
• Canonical SMILES: CCCCC(C/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)OC)(O)C
• InChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20?,22?/m1/s1
• InChIKey: OJLOPKGSLYJEMD-URXURHARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-[(1R,2R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• IUPAC Traditional name: methyl 7-[(1R,2R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• Synonyms: Misoprostol

Database IDs

• CAS Number: 59122-46-2

CALCULATED PROPERTIES

• Acid pKa: 14.680623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.857755
• LogD (pH = 7.4): 3.857755
• Log P: 3.857755
• Molar Refractivity: 107.8798 cm^3
• Polarizability: 42.359562 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base