[(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
PubChem CID: 45268362
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL553930 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-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 | 6.8 |
| Molecular Formula | C35H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAXYJONJODVBCT-ZLJVZANUSA-N |
| Fcsp3 | 0.3714285714285714 |
| Logs | -5.723 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.744 |
| Compound Name | [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-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 Swissadme | 0.0 |
| Exact Mass | 602.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.594543272727274 |
| Inchi | InChI=1S/C35H38O9/c1-9-18(2)29(36)26-19(3)20(4)30(44-35(37)21-13-11-10-12-14-21)23-16-25-32(43-17-42-25)34(41-8)28(23)27-22(26)15-24(38-5)31(39-6)33(27)40-7/h9-16,19-20,26,30H,17H2,1-8H3/b18-9+/t19-,20-,26-,30-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)[C@@H]1[C@@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all