2-[(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 209293
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C
• InChI: InChI=1S/C25H36O6/c1-15(26)30-14-22(28)25(29)12-9-21-19-6-5-17-13-18(31-16(2)27)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21,29H,6-14H2,1-4H3/t18-,19+,20-,21-,23-,24-,25-/m0/s1
• InChIKey: OTNAVSJAMNLXPF-BSXCMTNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164265203
• PubChem CID: 107403

CALCULATED PROPERTIES

• Acid pKa: 12.616928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.898936
• LogD (pH = 7.4): 2.8989334
• Log P: 2.898936
• Molar Refractivity: 115.1619 cm^3
• Polarizability: 45.87089 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds