(10R,11R,15R,16R)-16-{[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one

• ChemBase ID: 206008
• Molecular Formular: C29H32O13
• Molecular Mass: 588.55658
• Monoisotopic Mass: 588.18429108
• SMILES: [C@@H]12[C@H](c3c([C@H]([C@H]1C(=O)OC2)c1cc(c(c(c1)OC)O)OC)cc1c(c3)OCO1)O[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C)O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O[C@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C
• InChI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26+,27-,29-/m1/s1
• InChIKey: VJJPUSNTGOMMGY-QIWJEKFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11R,15R,16R)-16-{[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1,3(7),8-trien-12-one
• IUPAC Traditional name: (10R,11R,15R,16R)-16-{[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1,3(7),8-trien-12-one

Database IDs

• PubChem SID: 164261918
• PubChem CID: 16401497

CALCULATED PROPERTIES

• Acid pKa: 9.329948
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 1.1603667
• LogD (pH = 7.4): 1.155394
• Log P: 1.1604304
• Molar Refractivity: 139.0212 cm^3
• Polarizability: 55.93246 Å^3
• Polar Surface Area: 160.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds