1-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase ID: 208136
• Molecular Formular: C22H36O3
• Molecular Mass: 348.51944
• Monoisotopic Mass: 348.26644501
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)C)O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)C)C)C
• InChI: InChI=1S/C22H36O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h13,15-19,24-25H,5-12H2,1-4H3/t13-,15+,16-,17-,18+,19+,20+,21+,22+/m1/s1
• InChIKey: RGHGKGRVFXQGOV-WCUFHPOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethanone

Database IDs

• PubChem SID: 164264046
• PubChem CID: 11876251

CALCULATED PROPERTIES

• Acid pKa: 12.555816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6044855
• LogD (pH = 7.4): 3.6044827
• Log P: 3.6044858
• Molar Refractivity: 98.7783 cm^3
• Polarizability: 39.64331 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds