(2R,3R)-2-{8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 157215
• Molecular Formular: C43H32O20
• Molecular Mass: 868.70218
• Monoisotopic Mass: 868.14869342
• SMILES: c1c(cc(c(=O)c2c1c(cc(c2O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O
• Canonical SMILES: Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(=O)c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O
• InChI: InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1
• InChIKey: ZEASWHWETFMWCV-ISBUVJFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-{8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: (2R,3R)-2-{8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
• Synonyms: Theaflavin 3,3′-digallate; 8-姜酚

Database IDs

• CAS Number: 30462-35-2
• MDL Number: MFCD06797365
• PubChem SID: 162251352
• PubChem CID: 467320

CALCULATED PROPERTIES

• Acid pKa: 7.6262608
• H Acceptors: 18
• H Donor: 13
• LogD (pH = 5.5): 5.9942546
• LogD (pH = 7.4): 5.7640214
• Log P: 5.9974713
• Molar Refractivity: 215.7968 cm^3
• Polarizability: 81.19512 Å^3
• Polar Surface Area: 351.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C43H32O20