(2R,10R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,13-dien-5-one

• ChemBase ID: 182786
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: [C@]12(C(=CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)C(=O)CO)C
• Canonical SMILES: OCC(=O)C1=CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H28O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h6,11,15-17,22H,3-5,7-10,12H2,1-2H3/t15-,16?,17?,20-,21-/m0/s1
• InChIKey: WEOYXWGUTMJDSH-BNINWPICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,13-dien-5-one
• IUPAC Traditional name: (2R,10R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,13-dien-5-one

Database IDs

• PubChem SID: 164238696
• PubChem CID: 16395534

CALCULATED PROPERTIES

• Acid pKa: 13.883487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.181744
• LogD (pH = 7.4): 3.1817439
• Log P: 3.181744
• Molar Refractivity: 95.2834 cm^3
• Polarizability: 36.772232 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds