(9R,10R,11R)-5,11-dihydroxy-3,4,19-trimethoxy-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: 71726087
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| Compound Synonyms | CHEMBL2386330, dihydroxy-trimethoxy-dimethyl-[?]carboxylic acid |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9R,10R,11R)-5,11-dihydroxy-3,4,19-trimethoxy-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 | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYOQLUBFWYSAMW-VHCOLVSPSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -2.983 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.807 |
| Compound Name | (9R,10R,11R)-5,11-dihydroxy-3,4,19-trimethoxy-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 | 1.0 |
| Exact Mass | 446.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.996602400000001 |
| Inchi | InChI=1S/C23H26O9/c1-9-6-11-14(21(29-4)22(30-5)18(25)16(11)23(26)27)15-12(17(24)10(9)2)7-13-19(20(15)28-3)32-8-31-13/h7,9-10,17,24-25H,6,8H2,1-5H3,(H,26,27)/t9-,10-,17-/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)O)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