[(9S,10R,11S)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
PubChem CID: 102176162
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9S,10R,11S)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTTZZBYDFMAIFV-FFWGAWCSSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -5.578 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.75 |
| Compound Name | [(9S,10R,11S)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.887912266666668 |
| Inchi | InChI=1S/C28H36O8/c1-10-14(2)28(30)36-27-21-17(12-19(31-5)25(27)34-8)11-15(3)16(4)23(29)18-13-20(32-6)24(33-7)26(35-9)22(18)21/h10,12-13,15-16,23,29H,11H2,1-9H3/b14-10-/t15-,16+,23-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@H]([C@@H](C3=CC(=C(C(=C32)OC)OC)OC)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients