[(8R,9R,10R,11S)-11-acetyloxy-10,16-dihydroxy-3,4,5,14,15-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
PubChem CID: 73345866
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| Compound Synonyms | CHEMBL2386339 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9R,10R,11S)-11-acetyloxy-10,16-dihydroxy-3,4,5,14,15-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C32H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDIDGAGEAUSABP-INBMCWIZSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.408 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.645 |
| Compound Name | [(8R,9R,10R,11S)-11-acetyloxy-10,16-dihydroxy-3,4,5,14,15-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 596.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.891567241860468 |
| Inchi | InChI=1S/C32H36O11/c1-16-26(43-31(35)18-12-10-9-11-13-18)19-14-22(38-5)28(40-7)29(41-8)24(19)23-20(30(32(16,3)36)42-17(2)33)15-21(37-4)27(39-6)25(23)34/h9-16,26,30,34,36H,1-8H3/t16-,26-,30+,32-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@]1(C)O)OC(=O)C)OC)OC)O)OC)OC)OC)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients