(3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

• ChemBase ID: 215983
• Molecular Formular: C20H24O10
• Molecular Mass: 424.39856
• Monoisotopic Mass: 424.13694697
• SMILES: C123[C@]4([C@@]5([C@H](O3)OC(=O)[C@@H]5O)[C@@H](C[C@H]4OC2=O)C(C)(C)C)[C@H]([C@H]2[C@@]1([C@@H](C(=O)O2)C)O)O
• Canonical SMILES: O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
• InChI: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20?/m1/s1
• InChIKey: SQOJOAFXDQDRGF-XLNUDHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^1,^1^1.0^3,^7.0^7,^1^1.0^1^3,^1^7]nonadecane-5,15,18-trione
• IUPAC Traditional name: (3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^1,^1^1.0^3,^7.0^7,^1^1.0^1^3,^1^7]nonadecane-5,15,18-trione

Database IDs

• PubChem SID: 164271893
• PubChem CID: 16406472

CALCULATED PROPERTIES

• Acid pKa: 11.709941
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5822128
• LogD (pH = 7.4): -0.5822338
• Log P: -0.58221257
• Molar Refractivity: 91.382 cm^3
• Polarizability: 38.405952 Å^3
• Polar Surface Area: 148.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds