[(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
PubChem CID: 45484581
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL578357 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C27H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYZKFKFGPLUFIH-QHWVUYPCSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.469 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.194 |
| Compound Name | [(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.458939466666669 |
| Inchi | InChI=1S/C27H32O9/c1-8-13(2)26(29)36-25-16-11-17(31-5)23(32-6)24(33-7)20(16)19-15(9-14(3)27(25,4)30)10-18-22(21(19)28)35-12-34-18/h8,10-11,14,25,28,30H,9,12H2,1-7H3/b13-8+/t14-,25-,27-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)O)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients