| Molecular Formula | C42H34O21 |
| Canonicalized Compound | 1 |
| Compound Complexity | 1590 |
| Hydrogen Bond Acceptor Count | 21 |
| Hydrogen Bond Donor Count | 12 |
| Rotatable Bond Count | 9 |
| Allowed IUPAC Name | [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| CAS-like Style IUPAC Name | 3,4,5-trihydroxybenzoic acid [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(1-oxo-3-phenylpropyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester |
| Markup IUPAC Name | [(10<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>,15<I>R</I>)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Preferred IUPAC Name | [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Systematic IUPAC Name | [(10R,11R,12R,13S,15R)-13-[3,5-bis(oxidanyl)-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptakis(oxidanyl)-8,18-bis(oxidanylidene)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-tris(oxidanyl)benzoate |
| Traditional IUPAC Name | 3,4,5-trihydroxybenzoic acid [(10R,11R,12R,13S,15R)-13-(4-hydrocinnamoyl-3,5-dihydroxy-phenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-diketo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester |
| Standard InChI | InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1 |
| Standard InChIKey | XQVKQEFQGYTUAR-VHBRHXFYSA-N |
| XLogP3-AA Log P | 3.8 |
| Exact Mass | 874.15925809 |
| Molecular Weight | 874.7 |
| Canonical SMILES | C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
| Isomeric SMILES | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
| Polar Surface Area Topological | 357 |
| MonoIsotopic Weight | 874.15925809 |
| Chemical Structure |  |
| Class | Specialty Materials |
