[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-16-oxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 57395396
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1939393 |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-16-oxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C34H28O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHYYKHORHGKJES-FEUHLQPKSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -2.91 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.634 |
| Compound Name | [(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-16-oxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.112 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.205786490909094 |
| Inchi | InChI=1S/C34H28O21/c35-13-1-9(2-14(36)22(13)41)31(48)54-29-19-8-52-33(50)12-6-18(40)25(44)27(46)21(12)20-11(5-17(39)24(43)26(20)45)7-51-30(29)28(47)34(53-19)55-32(49)10-3-15(37)23(42)16(38)4-10/h1-6,19,28-30,34-47H,7-8H2/t19-,28-,29-,30-,34+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OCC4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients