4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}benzoate

• ChemBase ID: 129759
• Molecular Formular: C34H24O22
• Molecular Mass: 784.54116
• Monoisotopic Mass: 784.07592241
• SMILES: c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(C(C(O1)O)O)O)OC(=O)c1cc(c(c(c1c1c(c(c2c3c1c(=O)oc1c3c(cc(c1O)O)c(=O)o2)O)O)O)O)O
• Canonical SMILES: OC1C(O)OC(C(C1O)OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C34H24O22/c35-9-1-6(2-10(36)19(9)39)30(47)52-5-13-27(25(45)26(46)34(51)53-13)54-31(48)7-3-11(37)20(40)22(42)14(7)16-18-17-15-8(32(49)55-29(17)24(44)23(16)43)4-12(38)21(41)28(15)56-33(18)50/h1-4,13,25-27,34-46,51H,5H2
• InChIKey: UKIPVDAOZKIZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}benzoate
• IUPAC Traditional name: 4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}benzoate
• Synonyms: Terflavin B

Database IDs

• CAS Number: 103744-86-1
• PubChem SID: 162224048
• PubChem CID: 44584734; 14886031
• Wikipedia Title: Terflavin_B

CALCULATED PROPERTIES

• Acid pKa: 5.2844396
• H Acceptors: 18
• H Donor: 13
• LogD (pH = 5.5): 1.739839
• LogD (pH = 7.4): -1.0556587
• Log P: 2.2265706
• Molar Refractivity: 177.1386 cm^3
• Polarizability: 70.16127 Å^3
• Polar Surface Area: 377.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false