2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 210476
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h15,17-20H,4-13H2,1-3H3/t15-,17-,18-,19-,20+,22-,23-/m0/s1
• InChIKey: XEKDDLIAJWEAHP-SMOYVKEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164266386
• PubChem CID: 11876475

CALCULATED PROPERTIES

• Acid pKa: 17.188324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.818316
• LogD (pH = 7.4): 3.818316
• Log P: 3.818316
• Molar Refractivity: 102.7323 cm^3
• Polarizability: 41.09069 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds