[(8R,9R,10R)-8-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] benzoate
PubChem CID: 44179188
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| Compound Synonyms | CHEMBL563213 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8R,9R,10R)-8-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] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C30H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQIUJKPVZMSRSS-RYUVBPIJSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -5.45 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.952 |
| Compound Name | [(8R,9R,10R)-8-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] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.424309115789474 |
| Inchi | InChI=1S/C30H34O8/c1-16-13-19-14-21(33-3)26(35-5)28(37-7)23(19)24-20(25(31)17(16)2)15-22(34-4)27(36-6)29(24)38-30(32)18-11-9-8-10-12-18/h8-12,14-17,25,31H,13H2,1-7H3/t16-,17-,25-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@@H]1C)O)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients