(2R,5R,10R,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 206324
• Molecular Formular: C24H36O4
• Molecular Mass: 388.54024
• Monoisotopic Mass: 388.26135963
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)C[C@H]([C@@]1(C(=O)C)O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]([C@]2(O)C(=O)C)C)C)C1)C
• InChI: InChI=1S/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14-,18-,19-,20?,21?,22+,23+,24+/m1/s1
• InChIKey: PBWPIBBLWBUSGM-ZKBWWEFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,10R,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,5R,10R,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164262234
• PubChem CID: 16401580

CALCULATED PROPERTIES

• Acid pKa: 12.5557995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6400316
• LogD (pH = 7.4): 3.6400285
• Log P: 3.6400316
• Molar Refractivity: 108.7798 cm^3
• Polarizability: 43.232933 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds