(1R,2S,4R,5R,8S,9S,12S,13R,14R)-1-hydroxy-13-methyl-11-oxo-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-5-yl acetate

• ChemBase ID: 304680
• Molecular Formular: C17H20O7
• Molecular Mass: 336.3365
• Monoisotopic Mass: 336.12090298
• SMILES: [C@@]12([C@@]3([C@@H]4[C@@H]([C@@H]([C@H]1OC[C@]2([C@H]1[C@@H]3O1)OC(=O)C)OC4=O)C(=C)C)O)C
• Canonical SMILES: CC(=O)O[C@]12CO[C@H]3[C@]2(C)[C@]([C@@H]2[C@H]1O2)(O)[C@@H]1[C@@H]([C@@H]3OC1=O)C(=C)C
• InChI: InChI=1S/C17H20O7/c1-6(2)8-9-14(19)22-10(8)11-15(4)16(5-21-11,24-7(3)18)12-13(23-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3/t8-,9+,10-,11+,12+,13-,15-,16+,17-/m0/s1
• InChIKey: GHRWKEZPHWVFKN-NIYDYSCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,5R,8S,9S,12S,13R,14R)-1-hydroxy-13-methyl-11-oxo-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.1^9,^1^2.0^2,^4.0^5,^1^3]tetradecan-5-yl acetate
• IUPAC Traditional name: (1R,2S,4R,5R,8S,9S,12S,13R,14R)-1-hydroxy-13-methyl-11-oxo-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.1^9,^1^2.0^2,^4.0^5,^1^3]tetradecan-5-yl acetate
• Synonyms: NPD; 13-O-Acetylcorianin

Database IDs

• CAS Number: 108887-44-1

CALCULATED PROPERTIES

• Acid pKa: 12.7588215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22124062
• LogD (pH = 7.4): -0.2212425
• Log P: -0.22124061
• Molar Refractivity: 76.6183 cm^3
• Polarizability: 31.864592 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid