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

• ChemBase ID: 206407
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: [C@@]12(C(=CC(=O)CC2)[C@H](C[C@@H]2C1CC[C@@]1([C@](CCC21)(C(=O)C)O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17?,18?,20+,21-,22-/m0/s1
• InChIKey: FRQMUZJSZHZSGN-CWBBXSOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262317
• PubChem CID: 16401602

CALCULATED PROPERTIES

• Acid pKa: 12.699646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6881983
• LogD (pH = 7.4): 3.6881962
• Log P: 3.6881983
• Molar Refractivity: 98.6539 cm^3
• Polarizability: 38.85521 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds