Benzoylgomisin Q
PubChem CID: 14605164
Connections displayed (default: 10).
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| Compound Synonyms | Benzoylgomisin Q, 129385-73-5, BenzoylgomisinQ |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8S,9S,10S)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C31H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEMSHIOAFVYIFX-LLNVXLRBSA-N |
| Fcsp3 | 0.3870967741935484 |
| Logs | -4.858 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.8 |
| Compound Name | Benzoylgomisin Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2497440000000015 |
| Inchi | InChI=1S/C31H36O9/c1-17-14-19-15-21(34-3)25(36-5)27(38-7)23(19)24-20(16-22(35-4)26(37-6)28(24)39-8)29(31(17,2)33)40-30(32)18-12-10-9-11-13-18/h9-13,15-17,29,33H,14H2,1-8H3/t17-,29-,31-/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)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients