(1R,2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione

• ChemBase ID: 304388
• Molecular Formular: C26H28O9
• Molecular Mass: 484.49512
• Monoisotopic Mass: 484.17333248
• SMILES: [C@]123C(=C(C(=O)[C@@]4([C@@H]1CC[C@@]1([C@@]54[C@@H](C(=O)O[C@H]1c1cocc1)O5)C)C)O)C(O[C@H]2CC(=O)OC3)(C)C
• Canonical SMILES: O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C
• InChI: InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1
• InChIKey: SNGHLUWTFLYPMT-JPRNBFAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docos-10-ene-5,12,17-trione
• IUPAC Traditional name: (1R,2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docos-10-ene-5,12,17-trione
• Synonyms: Evodol

Database IDs

• CAS Number: 22318-10-1

CALCULATED PROPERTIES

• Acid pKa: 7.8243833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9686005
• LogD (pH = 7.4): 1.8319654
• Log P: 1.9706528
• Molar Refractivity: 117.4363 cm^3
• Polarizability: 46.876186 Å^3
• Polar Surface Area: 124.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.