Heilaohuguosu G
PubChem CID: 162896805
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| Compound Synonyms | Heilaohuguosu G, GLXC-19163, 2763689-78-5, (6R,7R,8R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl benzoate |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9R,10R,11R)-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-11-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKIOHPQGBJCENG-RYUVBPIJSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -6.263 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.706 |
| Compound Name | Heilaohuguosu G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.893609915789475 |
| Inchi | InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients