[(8S,9R,10R)-3,9-dihydroxy-4,5,19-trimethoxy-10-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl]-phenylmethanone
PubChem CID: 46883471
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1081518 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8S,9R,10R)-3,9-dihydroxy-4,5,19-trimethoxy-10-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl]-phenylmethanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PITCVLPDXPYIER-JRVVOHRXSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -4.627 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.342 |
| Compound Name | [(8S,9R,10R)-3,9-dihydroxy-4,5,19-trimethoxy-10-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl]-phenylmethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0836488000000015 |
| Inchi | InChI=1S/C28H28O8/c1-14-10-16-11-19-27(36-13-35-19)28(34-4)20(16)21-17(12-18(32-2)26(33-3)25(21)31)22(23(14)29)24(30)15-8-6-5-7-9-15/h5-9,11-12,14,22-23,29,31H,10,13H2,1-4H3/t14-,22+,23-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@H]1O)C(=O)C5=CC=CC=C5)OC)OC)O)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients