(Hydroxybenzoyl)catalpol; Catalpol 6-p-hydroxybenzoate
[2-(hydroxymethyl)-10-[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
Also Known As: Catalposide|Catalpin|Hydroxybenzoyl catalpol|EINECS 229-789-1|(Hydroxybenzoyl)catalpol; Catalpol 6-p-hydroxybenzoate|[2-(Hydroxymethyl)-10-[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|2-(hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate|.beta.-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1a.alpha.,1b.beta.,2.beta.,5a.beta.,6.beta.,6a.alpha.)]-|[(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|[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|[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|[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate|1a(S)alpha,1bbeta,2beta,5abeta,6beta,6aalpha-hexahydro-6-[(4-hydroxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside|2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0(2),?]dec-7-en-5-yl 4-hydroxybenzoate|Benzoic acid, 4-hydroxy-, octahydro-2a,6-dihydroxy-2H-1,7-dioxacyclopent[cd]inden-4-yl ester, [2aS-(2aalpha,4alpha,4aalpha,6alpha,7aalpha,7balpha)]-
| Molecular Formula | C22H26O12 |
|---|---|
| Molecular Weight | 482.14243 g/mol |
| LogP | -1.3 |
| Topological Polar Surface Area | 188.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 482.14243 |
| Monoisotopic Mass | 482.14243 |
| Heavy Atoms | 34 |
| Complexity | 784.0 |
Chemical Identifiers
| CAS Number | 7801-91-4 |
|---|---|
| SMILES | C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O |
| InChIKey | UXSACQOOWZMGSE-UHFFFAOYSA-N |
Product Overview
(Hydroxybenzoyl)catalpol; Catalpol 6-p-hydroxybenzoate (CAS 7801-91-4), with molecular formula C22H26O12 and molecular weight 482.14243 g/mol. IUPAC: [2-(hydroxymethyl)-10-[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.