(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 313105
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: C1(=O)C=C2[C@](CC1)([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(=O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
• InChIKey: GZENKSODFLBBHQ-ILSZZQPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: medrysone
• Synonyms: medrysone

Database IDs

• CAS Number: 2668-66-8

CALCULATED PROPERTIES

• Acid pKa: 19.136774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1268592
• LogD (pH = 7.4): 3.1268587
• Log P: 3.1268587
• Molar Refractivity: 98.8464 cm^3
• Polarizability: 38.85521 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base