(2R,7S,8S,10R,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

• ChemBase ID: 180677
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: [C@]12(C3[C@H](C4[C@@]([C@H](OC(=O)C)CC4)(CC3)C)C[C@@H]([C@H]1CC(=O)CC2)O)C
• Canonical SMILES: CC(=O)O[C@@H]1CCC2[C@]1(C)CCC1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CCC(=O)C2)O
• InChI: InChI=1S/C21H32O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h14-19,24H,4-11H2,1-3H3/t14-,15?,16?,17+,18-,19+,20+,21-/m0/s1
• InChIKey: HSNVQLQKVPNOCK-FAGDSKPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7S,8S,10R,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• IUPAC Traditional name: (2R,7S,8S,10R,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate

Database IDs

• PubChem SID: 164236587
• PubChem CID: 16395030

CALCULATED PROPERTIES

• Acid pKa: 14.90691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5436182
• LogD (pH = 7.4): 2.5436182
• Log P: 2.5436182
• Molar Refractivity: 94.3471 cm^3
• Polarizability: 37.958347 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds