2-[(1S,2R,10S,11S,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl benzoate

• ChemBase ID: 209470
• Molecular Formular: C28H34O6
• Molecular Mass: 466.56596
• Monoisotopic Mass: 466.23553881
• 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)C(C2)O)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C28H34O6/c1-26-12-10-19(29)14-18(26)8-9-20-21-11-13-28(33,27(21,2)15-22(30)24(20)26)23(31)16-34-25(32)17-6-4-3-5-7-17/h3-7,14,20-22,24,30,33H,8-13,15-16H2,1-2H3/t20-,21-,22?,24+,26-,27-,28-/m0/s1
• InChIKey: XHRJCMVVIQIIGO-HLPPXAOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S)-14,17-dihydroxy-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,10S,11S,14R,15S)-14,17-dihydroxy-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: 164265380
• PubChem CID: 16402796

CALCULATED PROPERTIES

• Acid pKa: 12.610147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7704663
• LogD (pH = 7.4): 3.7704637
• Log P: 3.7704663
• Molar Refractivity: 127.222 cm^3
• Polarizability: 49.82372 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds