2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl benzoate

• ChemBase ID: 210089
• Molecular Formular: C28H34O5
• Molecular Mass: 450.56656
• Monoisotopic Mass: 450.24062419
• SMILES: [C@]12([C@@](C(=O)COC(=O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C28H34O5/c1-26-13-10-20(29)16-19(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,32)24(30)17-33-25(31)18-6-4-3-5-7-18/h3-7,16,21-23,32H,8-15,17H2,1-2H3/t21-,22+,23+,26+,27+,28+/m1/s1
• InChIKey: NGKJHXYXCSJQPB-FPDMQFDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl benzoate
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl benzoate

Database IDs

• PubChem SID: 164265999
• PubChem CID: 16403114

CALCULATED PROPERTIES

• Acid pKa: 12.6168585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0792313
• LogD (pH = 7.4): 5.0792284
• Log P: 5.0792313
• Molar Refractivity: 125.6295 cm^3
• Polarizability: 49.1907 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds