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

• ChemBase ID: 303972
• Molecular Formular: C29H30O14
• Molecular Mass: 602.5401
• Monoisotopic Mass: 602.16355564
• 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)COC(=O)c1ccc(cc1)O)[C@@]1([C@H]([C@H]2OC(=O)c2ccc(cc2)O)O1)CO
• Canonical SMILES: OC[C@@]12O[C@H]2[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C29H30O14/c30-12-29-19-17(23(24(29)43-29)41-26(37)14-3-7-16(32)8-4-14)9-10-38-27(19)42-28-22(35)21(34)20(33)18(40-28)11-39-25(36)13-1-5-15(31)6-2-13/h1-10,17-24,27-28,30-35H,11-12H2/t17-,18-,19-,20-,21+,22-,23+,24+,27+,28+,29-/m1/s1
• InChIKey: ZWTYXFQSLOFTCY-SKVSVBPGSA-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-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^2,^4]dec-7-en-5-yl 4-hydroxybenzoate
• IUPAC Traditional name: (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^2,^4]dec-7-en-5-yl 4-hydroxybenzoate
• Synonyms: 6'-O-p-Hydroxybenzoylcatalposide

Database IDs

• CAS Number: 355143-38-3

CALCULATED PROPERTIES

• Acid pKa: 8.194885
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 0.95079505
• LogD (pH = 7.4): 0.88514477
• Log P: 0.95166546
• Molar Refractivity: 140.7973 cm^3
• Polarizability: 56.33255 Å^3
• Polar Surface Area: 214.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder