(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl 4-hydroxybenzoate

• ChemBase ID: 305225
• Molecular Formular: C22H26O12
• Molecular Mass: 482.43464
• Monoisotopic Mass: 482.14242627
• SMILES: [C@H]12[C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@]1([C@H]([C@H]2OC(=O)c2ccc(cc2)O)O1)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
• InChIKey: UXSACQOOWZMGSE-RWORTQBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^2,^4]dec-7-en-5-yl 4-hydroxybenzoate
• IUPAC Traditional name: catalposide
• Synonyms: Catalposide

Database IDs

• CAS Number: 6736-85-2

CALCULATED PROPERTIES

• Acid pKa: 8.4940605
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -1.2405062
• LogD (pH = 7.4): -1.2734666
• Log P: -1.240069
• Molar Refractivity: 108.9944 cm^3
• Polarizability: 44.19978 Å^3
• Polar Surface Area: 187.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0