(2R,3R,4R,5S,6R)-2-{[(1R,3R,4R,7R,9S,10R,14R)-3,14-dihydroxy-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: 304910
• Molecular Formular: C26H44O8
• Molecular Mass: 484.62276
• Monoisotopic Mass: 484.30361837
• SMILES: [C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(C[C@H]2O)C[C@](C(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]2CCC4C[C@@]2(C[C@H]3O)C[C@@]4(C)O)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H44O8/c1-23(2)8-14(33-22-20(31)19(30)18(29)16(11-27)34-22)9-24(3)17-6-5-13-7-26(17,12-25(13,4)32)10-15(28)21(23)24/h13-22,27-32H,5-12H2,1-4H3/t13?,14-,15-,16-,17+,18-,19-,20-,21-,22-,24+,25-,26-/m1/s1
• InChIKey: RGKNTHMUHXNDHJ-CMYRDOIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6R)-2-{[(1R,3R,4R,7R,9S,10R,14R)-3,14-dihydroxy-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-{[(1R,3R,4R,7R,9S,10R,14R)-3,14-dihydroxy-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: 2,6,16-Kauranetriol 2-O-β-D-allopyranoside

Database IDs

• CAS Number: 195735-16-1

CALCULATED PROPERTIES

• Polar Surface Area: 139.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 12.210575
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 0.18225673
• LogD (pH = 7.4): 0.18225107
• Log P: 0.18225779
• Molar Refractivity: 123.2263 cm^3
• Polarizability: 50.164417 Å^3

PROPERTIES

Physical Property

• Apperance: Powder