3-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
PubChem CID: 46886884
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1096300 |
|---|---|
| Topological Polar Surface Area | 485.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C41H30O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPJMAYJIGJACCS-MCUYVTBYSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -2.346 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.07 |
| Compound Name | 3-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 970.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 970.092 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 970.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.700949730434785 |
| Inchi | InChI=1S/C41H30O28/c42-13-1-8(36(57)58)2-18(23(13)48)65-32-12(6-17(46)27(52)31(32)56)40(62)69-35-34(68-39(61)11-5-16(45)26(51)30(55)22(11)47)33-19(66-41(35)63)7-64-37(59)9-3-14(43)24(49)28(53)20(9)21-10(38(60)67-33)4-15(44)25(50)29(21)54/h1-6,19,33-35,41-56,63H,7H2,(H,57,58)/t19-,33-,34+,35-,41-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients