methyl (2R,15S)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-triene-17-carboxylate

• ChemBase ID: 182189
• Molecular Formular: C25H30O6
• Molecular Mass: 426.5021
• Monoisotopic Mass: 426.20423868
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)C(=O)OC)C(=O)COC(=O)C)C
• Canonical SMILES: COC(=O)C1C[C@@]2(C)C(C3C1[C@@]1(C)C=CC(=O)C=C1CC3)CC=C2C(=O)COC(=O)C
• InChI: InChI=1S/C25H30O6/c1-14(26)31-13-21(28)20-8-7-19-17-6-5-15-11-16(27)9-10-24(15,2)22(17)18(23(29)30-4)12-25(19,20)3/h8-11,17-19,22H,5-7,12-13H2,1-4H3/t17?,18?,19?,22?,24-,25-/m0/s1
• InChIKey: BGBZKQHGZSYVSB-MMVJSBLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,15S)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-triene-17-carboxylate
• IUPAC Traditional name: methyl (2R,15S)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-triene-17-carboxylate

Database IDs

• PubChem SID: 164238099
• PubChem CID: 16395384

CALCULATED PROPERTIES

• Acid pKa: 17.428717
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9893315
• LogD (pH = 7.4): 2.9893315
• Log P: 2.9893315
• Molar Refractivity: 116.5372 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