(3S,4S)-3-hydroxy-4-{[4-hydroxy-3-(2-hydroxy-5-{[(3S,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

• ChemBase ID: 306313
• Molecular Formular: C40H42O14
• Molecular Mass: 746.75308
• Monoisotopic Mass: 746.25745602
• SMILES: c1(c(ccc(c1)C[C@@]1([C@@H](Cc2cc(c(c(c2)OC)O)c2c(c(cc(c2)C[C@@H]2[C@@](Cc3ccc(c(c3)OC)O)(C(=O)OC2)O)OC)O)COC1=O)O)O)OC
• Canonical SMILES: COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(c(c2)OC)O)cc(c1O)c1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(c(c2)OC)O)cc(c1O)OC
• InChI: InChI=1S/C40H42O14/c1-49-31-13-21(5-7-29(31)41)17-39(47)25(19-53-37(39)45)9-23-11-27(35(43)33(15-23)51-3)28-12-24(16-34(52-4)36(28)44)10-26-20-54-38(46)40(26,48)18-22-6-8-30(42)32(14-22)50-2/h5-8,11-16,25-26,41-44,47-48H,9-10,17-20H2,1-4H3/t25-,26-,39-,40-/m0/s1
• InChIKey: UFFFFORCHIKZSY-YSECKRNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-{[4-hydroxy-3-(2-hydroxy-5-{[(3S,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-{[4-hydroxy-3-(2-hydroxy-5-{[(3S,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
• Synonyms: (+/-)-Bis-5,5-nortrachelogenin; Bis-5,5-nortrachelogenin

Database IDs

• CAS Number: 870480-56-1

CALCULATED PROPERTIES

• Acid pKa: 9.040902
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 4.533869
• LogD (pH = 7.4): 4.5241823
• Log P: 4.533993
• Molar Refractivity: 193.2574 cm^3
• Polarizability: 76.44132 Å^3
• Polar Surface Area: 210.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: 0