(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl (4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate

• ChemBase ID: 305315
• Molecular Formular: C26H40O10
• Molecular Mass: 512.5898
• Monoisotopic Mass: 512.26214748
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C1=CC[C@@H](CC1)C(C)(C)O)O)O)O)COC(=O)C1=CC[C@@H](CC1)C(C)(C)O
• Canonical SMILES: O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)O[C@H]([C@@H]1O)OC(=O)C1=CC[C@@H](CC1)C(O)(C)C
• InChI: InChI=1S/C26H40O10/c1-25(2,32)16-9-5-14(6-10-16)22(30)34-13-18-19(27)20(28)21(29)24(35-18)36-23(31)15-7-11-17(12-8-15)26(3,4)33/h5,7,16-21,24,27-29,32-33H,6,8-13H2,1-4H3/t16-,17-,18+,19+,20-,21+,24-/m0/s1
• InChIKey: JOLLIDAUJSAZHE-SKNUFNKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl (4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl (4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate
• Synonyms: Eucalmaidin E; Cuniloside B

Database IDs

• CAS Number: 1187303-40-7

CALCULATED PROPERTIES

• Acid pKa: 12.197272
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.5950495
• LogD (pH = 7.4): 1.595043
• Log P: 1.5950499
• Molar Refractivity: 129.2972 cm^3
• Polarizability: 51.411503 Å^3
• Polar Surface Area: 162.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder