(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

• ChemBase ID: 305902
• Molecular Formular: C42H50O16
• Molecular Mass: 810.8368
• Monoisotopic Mass: 810.30988552
• SMILES: c1(c(c(cc(c1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(c(c(c1)OC)O[C@@H](CO)[C@H](c1cc(c(cc1)O)OC)O)OC)OC)O[C@H]([C@@H](c1cc(c(cc1)O)OC)O)CO)OC
• Canonical SMILES: OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO
• InChI: InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37-,38+,39+,40+/m1/s1
• InChIKey: LSWNERGQFCAXLI-SCQZGMIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• IUPAC Traditional name: (1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• Synonyms: Hedyotisol B

Database IDs

• CAS Number: 95839-45-5

CALCULATED PROPERTIES

• Acid pKa: 9.607676
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): 2.2593048
• LogD (pH = 7.4): 2.256668
• Log P: 2.2593384
• Molar Refractivity: 206.9546 cm^3
• Polarizability: 81.430145 Å^3
• Polar Surface Area: 213.68 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder