[(8R,9S,10S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
PubChem CID: 21672544
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| Compound Synonyms | SCHEMBL3714745, CHEMBL2313597 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8R,9S,10S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNXDFTKQSCEJGE-IZDNNGBCSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.638 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.185 |
| Compound Name | [(8R,9S,10S)-9,14-dihydroxy-3,4,5,15,16-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 | 538.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.035715061538462 |
| Inchi | InChI=1S/C30H34O9/c1-16-13-18-14-20(31)24(35-4)26(37-6)22(18)23-19(15-21(34-3)25(36-5)27(23)38-7)28(30(16,2)33)39-29(32)17-11-9-8-10-12-17/h8-12,14-16,28,31,33H,13H2,1-7H3/t16-,28+,30-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients