(1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl acetate

• ChemBase ID: 305014
• Molecular Formular: C23H30O7
• Molecular Mass: 418.4801
• Monoisotopic Mass: 418.1991533
• SMILES: [C@@H]1(C[C@H]([C@H]2[C@](C1=O)([C@@H]1[C@]3([C@@H](C2)OC(=O)C[C@H]3C(=C(C1=O)OC)C)C)C)C)OC(=O)C
• Canonical SMILES: COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C1=O)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)OC(=O)C)C
• InChI: InChI=1S/C23H30O7/c1-10-7-15(29-12(3)24)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)19(28-6)18(26)20(22)23/h10,13-16,20H,7-9H2,1-6H3/t10-,13+,14+,15+,16-,20+,22-,23+/m1/s1
• InChIKey: XWNXCBLGFWPHOO-DPQKTLCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-14-en-4-yl acetate
• IUPAC Traditional name: (1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-14-en-4-yl acetate
• Synonyms: Picrasin B acetate

Database IDs

• CAS Number: 30315-04-9

CALCULATED PROPERTIES

• Acid pKa: 17.319927
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2133107
• LogD (pH = 7.4): 2.2133107
• Log P: 2.2133107
• Molar Refractivity: 107.0352 cm^3
• Polarizability: 42.3864 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder