(1R,2R,4S,7R,8S,10S,11R,12R,18R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

• ChemBase ID: 304148
• Molecular Formular: C26H30O8
• Molecular Mass: 470.5116
• Monoisotopic Mass: 470.19406792
• SMILES: [C@@]12([C@@H](CC(=O)[C@@]3([C@@H]1[C@H](C[C@@]1([C@@]43[C@@H](C(=O)O[C@H]1c1cocc1)O4)C)O)C)C(OC(=O)C=C2)(C)C)C
• Canonical SMILES: O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2[C@@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C
• InChI: InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1
• InChIKey: OZGKITZRRFNYRV-CHALWBKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,7R,8S,10S,11R,12R,18R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^2,^4.0^2,^8.0^1^2,^1^8]icos-13-ene-5,15,20-trione
• IUPAC Traditional name: zapoterin
• Synonyms: Zapoterin

Database IDs

• CAS Number: 23885-43-0

CALCULATED PROPERTIES

• Acid pKa: 14.854343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5735543
• LogD (pH = 7.4): 2.5735543
• Log P: 2.5735543
• Molar Refractivity: 117.7789 cm^3
• Polarizability: 46.847916 Å^3
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder