(2S,5R,7S,10S,14S,15S)-14-acetyl-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 184467
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: [C@]12(C([C@H]3C([C@@]4([C@@H](CC3)C[C@H](OC(=O)C)CC4)C)C(=O)C1)CC[C@@H]2C(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2C(=O)C[C@]2(C1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h15-19,21H,5-12H2,1-4H3/t15-,16+,17-,18+,19?,21?,22-,23+/m0/s1
• InChIKey: NNMJHVBZUSISMC-WKCOSKHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,10S,14S,15S)-14-acetyl-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (2S,5R,7S,10S,14S,15S)-14-acetyl-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164240377
• PubChem CID: 16395983

CALCULATED PROPERTIES

• Acid pKa: 19.34195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5048127
• LogD (pH = 7.4): 3.5048127
• Log P: 3.5048127
• Molar Refractivity: 102.7255 cm^3
• Polarizability: 41.09069 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds