Schiarisanrin E
PubChem CID: 101756584
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| Compound Synonyms | Schiarisanrin E, 697228-90-3, HY-N11944, DA-67480, CS-0890130, G89106, [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGWKMZYZZCWGCK-QJVABPDRSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.542 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.121 |
| Compound Name | Schiarisanrin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 482.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.192636942857145 |
| Inchi | InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21+,27?/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients