(2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304828
• Molecular Formular: C26H44O7
• Molecular Mass: 468.62336
• Monoisotopic Mass: 468.30870375
• SMILES: [C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@@H](CC1)C3)(O)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)C[C@@]4(C)O)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H44O7/c1-23(2)10-15(32-22-21(30)20(29)19(28)16(12-27)33-22)11-24(3)17(23)7-8-26-9-14(5-6-18(24)26)25(4,31)13-26/h14-22,27-31H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19-,20-,21-,22-,24-,25-,26+/m1/s1
• InChIKey: YCCXOTBTLJGELG-XNCBWRIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 2,16-Kauranediol 2-O-β-D-allopyranoside

Database IDs

• CAS Number: 474893-07-7

CALCULATED PROPERTIES

• Acid pKa: 12.210575
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.4910222
• LogD (pH = 7.4): 1.4910159
• Log P: 1.4910226
• Molar Refractivity: 121.6338 cm^3
• Polarizability: 49.508816 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder