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

• ChemBase ID: 183473
• Molecular Formular: C27H38O7
• Molecular Mass: 474.58642
• Monoisotopic Mass: 474.26175356
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C([C@@]3(C(=CC1)CC(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/C27H38O7/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/h6,20-23H,7-15H2,1-5H3/t20?,21?,22?,23?,25-,26-,27-/m0/s1
• InChIKey: RHVLWSXKCVDNIJ-JQZLIOQGSA-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]heptadec-7-en-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]heptadec-7-en-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164239383
• PubChem CID: 16395716

CALCULATED PROPERTIES

• Acid pKa: 15.600627
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3400614
• LogD (pH = 7.4): 3.3400614
• Log P: 3.3400614
• Molar Refractivity: 124.3134 cm^3
• Polarizability: 49.716602 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