2-[(2S,7S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 184225
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C([C@@]3([C@H](CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C25H36O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h17,19-21H,5-14H2,1-4H3/t17-,19?,20?,21?,23-,24-,25-/m0/s1
• InChIKey: BXDDOPIRYWHDEN-XGEYVXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,7S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,7S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164240135
• PubChem CID: 16395919

CALCULATED PROPERTIES

• Acid pKa: 15.600619
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5120163
• LogD (pH = 7.4): 3.5120163
• Log P: 3.5120163
• Molar Refractivity: 113.2838 cm^3
• Polarizability: 45.573845 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds