[(8R)-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-8-yl] acetate
PubChem CID: 5321020
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| Topological Polar Surface Area | 81.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8R)-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-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRHNKVUUWRVFMM-LFCMPWLRSA-N |
| Fcsp3 | 0.48 |
| Logs | -5.411 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.298 |
| Compound Name | [(8R)-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-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.44753430909091 |
| Inchi | InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12?,13?,21-/m1/s1 |
| Smiles | CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H](C1C)OC(=O)C)OC)OC)OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients