(9R,10R)-3,4,5,14-tetramethoxy-9,10-dimethyl-16,18-dioxatetracyclo[10.7.0.02,7.015,19]nonadeca-1(19),2,4,6,12,14-hexaene
PubChem CID: 163036266
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| Topological Polar Surface Area | 55.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10R)-3,4,5,14-tetramethoxy-9,10-dimethyl-16,18-dioxatetracyclo[10.7.0.02,7.015,19]nonadeca-1(19),2,4,6,12,14-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXQNEADTXQGZEJ-CHWSQXEVSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -6.213 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.518 |
| Compound Name | (9R,10R)-3,4,5,14-tetramethoxy-9,10-dimethyl-16,18-dioxatetracyclo[10.7.0.02,7.015,19]nonadeca-1(19),2,4,6,12,14-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.597027096551725 |
| Inchi | InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(26-5)22(27-6)18(14)19-15(8-13(12)2)10-17(25-4)21-23(19)29-11-28-21/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C3C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OCO3)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients