11,22-dihydroxy-15-(3-hydroxy-3-methylbutyl)-7,7,19,19-tetramethyl-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21)-hexaen-13-one

• ChemBase ID: 305143
• Molecular Formular: C28H34O7
• Molecular Mass: 482.56536
• Monoisotopic Mass: 482.23045343
• SMILES: c12c(c(=O)c3c(o1)c1c(cc3O)OC(CC1)(C)C)c(c1c(c2O)OC(CC1)(C)C)CCC(C)(C)O
• Canonical SMILES: Oc1c2OC(C)(C)CCc2c(c2c1oc1c3CCC(Oc3cc(c1c2=O)O)(C)C)CCC(O)(C)C
• InChI: InChI=1S/C28H34O7/c1-26(2,32)10-7-14-15-8-11-28(5,6)35-24(15)22(31)25-19(14)21(30)20-17(29)13-18-16(23(20)33-25)9-12-27(3,4)34-18/h13,29,31-32H,7-12H2,1-6H3
• InChIKey: JTVKHHYGXZVVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,22-dihydroxy-15-(3-hydroxy-3-methylbutyl)-7,7,19,19-tetramethyl-2,8,20-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3,9,11,14,16(21)-hexaen-13-one
• IUPAC Traditional name: 11,22-dihydroxy-15-(3-hydroxy-3-methylbutyl)-7,7,19,19-tetramethyl-2,8,20-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3,9,11,14,16(21)-hexaen-13-one
• Synonyms: NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 8.547631
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.7130303
• LogD (pH = 7.4): 5.683317
• Log P: 5.7134166
• Molar Refractivity: 132.8686 cm^3
• Polarizability: 51.12202 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder