2-[(2S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 186048
• Molecular Formular: C25H30O6
• Molecular Mass: 426.5021
• Monoisotopic Mass: 426.20423868
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C(=CC2)[C@@]2(C(=CC(=O)C=C2)CC1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@]1(CCC2[C@]1(C)CC=C1C2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)C
• InChI: InChI=1S/C25H30O6/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/h7-8,10,13,19,21H,5-6,9,11-12,14H2,1-4H3/t19?,21?,23-,24-,25-/m0/s1
• InChIKey: BNPNBAWUHPQBIR-JXEAHHCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164241958
• PubChem CID: 16396454

CALCULATED PROPERTIES

• Acid pKa: 15.595969
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0584261
• LogD (pH = 7.4): 3.0584261
• Log P: 3.0584261
• Molar Refractivity: 116.0538 cm^3
• Polarizability: 44.836964 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