(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14(19),15,17-heptaene-5,15-diol

• ChemBase ID: 306131
• Molecular Formular: C34H26O8
• Molecular Mass: 562.56544
• Monoisotopic Mass: 562.16276779
• SMILES: c12c([C@H]3[C@H]4[C@@](O1)(Oc1c([C@@H]4CC(=C3)C)ccc(c1)O)c1c(cc(cc1)O)O)c(cc(c2)c1oc2cc(ccc2c1)O)O
• Canonical SMILES: CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O
• InChI: InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1
• InChIKey: MJJWBJFYYRAYKU-OPKNDJPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^3,^8.0^9,^2^1.0^1^4,^1^9]henicosa-3(8),4,6,11,14(19),15,17-heptaene-5,15-diol
• IUPAC Traditional name: (1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^3,^8.0^9,^2^1.0^1^4,^1^9]henicosa-3(8),4,6,11,14(19),15,17-heptaene-5,15-diol
• Synonyms: Albanol A; Mulberrofuran G

Database IDs

• CAS Number: 87085-00-5

CALCULATED PROPERTIES

• Acid pKa: 8.33772
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 6.7287054
• LogD (pH = 7.4): 6.680489
• Log P: 6.7293324
• Molar Refractivity: 154.6605 cm^3
• Polarizability: 61.426254 Å^3
• Polar Surface Area: 132.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder