6,14-dihydroxy-7-methoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

• ChemBase ID: 304592
• Molecular Formular: C20H16O12
• Molecular Mass: 448.33384
• Monoisotopic Mass: 448.06417595
• SMILES: c1(c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
• Canonical SMILES: COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C20H16O12/c1-28-15-7(21)2-5-11-10-6(19(27)32-17(11)15)3-9(13(24)16(10)31-18(5)26)30-20-14(25)12(23)8(22)4-29-20/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20+/m1/s1
• InChIKey: VAXNJGHUQUHOGC-ZDLAQBPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,14-dihydroxy-7-methoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• IUPAC Traditional name: 6,14-dihydroxy-7-methoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• Synonyms: Ducheside A

Database IDs

• CAS Number: 176665-78-4

CALCULATED PROPERTIES

• Polarizability: 40.677677 Å^3
• Polar Surface Area: 181.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.1709456
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.09085443
• LogD (pH = 7.4): -1.0262061
• Log P: 0.17408332
• Molar Refractivity: 101.2718 cm^3

PROPERTIES

Physical Property

• Apperance: Powder