(1S,2S,5R,10R,11S,13S,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 209246
• Molecular Formular: C23H36O5
• Molecular Mass: 392.52894
• Monoisotopic Mass: 392.25627425
• SMILES: [C@]12([C@]([C@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(C[C@H](OC(=O)C)CC3)CC1)C)CC2)O)(C(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)C)O)C)C
• InChI: InChI=1S/C23H36O5/c1-13(24)23(27)20(26)12-19-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20,26-27H,5-12H2,1-4H3/t15?,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1
• InChIKey: RRDIUAREQABZFO-NJOBTURMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,10R,11S,13S,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1S,2S,5R,10R,11S,13S,14S,15S)-14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164265156
• PubChem CID: 16402681

CALCULATED PROPERTIES

• Acid pKa: 11.845392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6057343
• LogD (pH = 7.4): 2.605719
• Log P: 2.6057346
• Molar Refractivity: 104.8197 cm^3
• Polarizability: 42.272396 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds