2-[(2R,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 184979
• Molecular Formular: C27H36O7
• Molecular Mass: 472.57054
• Monoisotopic Mass: 472.24610349
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C([C@@]3(C(=CC1)C=C(OC(=O)C)CC3)C)CC2)OC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@]1(CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(=C2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H36O7/c1-16(28)32-15-24(31)27(34-18(3)30)13-10-23-21-7-6-19-14-20(33-17(2)29)8-11-25(19,4)22(21)9-12-26(23,27)5/h6,14,21-23H,7-13,15H2,1-5H3/t21?,22?,23?,25-,26-,27-/m0/s1
• InChIKey: ZRZMJLCBJYFXJX-JKPPDDDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2R,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164240889
• PubChem CID: 16396145

CALCULATED PROPERTIES

• Acid pKa: 15.600627
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0078049
• LogD (pH = 7.4): 3.0078049
• Log P: 3.0078049
• Molar Refractivity: 125.8068 cm^3
• Polarizability: 49.470524 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds