(9R,10S,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-6-carboxylic acid
PubChem CID: 162862400
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9R,10S,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-6-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZBMJQDKFVLNJT-LIBAHTEVSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.148 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.573 |
| Compound Name | (9R,10S,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.86426070909091 |
| Inchi | InChI=1S/C24H28O9/c1-10-7-12-15(21(29-4)23(31-6)22(30-5)17(12)24(26)27)16-13(18(25)11(10)2)8-14-19(20(16)28-3)33-9-32-14/h8,10-11,18,25H,7,9H2,1-6H3,(H,26,27)/t10-,11+,18-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]1C)O)OCO4)OC)C(=C(C(=C2C(=O)O)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients