[(9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-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] benzoate
PubChem CID: 5321173
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | UFCGDBKFOKKVAC-HAILEXTNSA-N |
| Fcsp3 | 0.3666666666666666 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Compound Name | [(9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-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] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-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] benzoate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -6.208915861538463 |
| Inchi | InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28?,30-/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 |
| Xlogp | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H32O9 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients