Filixsaure
PubChem CID: 12444534
Connections displayed (default: 10).
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| Compound Synonyms | Filixsaure |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butanoyl-4-[[3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C36H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWOLYHCDSFYHPG-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.814 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.76 |
| Compound Name | Filixsaure |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.052363200000002 |
| Inchi | InChI=1S/C36H44O12/c1-8-11-21(37)24-29(42)18(14-17-27(40)16(4)33(48-7)25(31(17)44)22(38)12-9-2)28(41)19(30(24)43)15-20-32(45)26(23(39)13-10-3)35(47)36(5,6)34(20)46/h40-46H,8-15H2,1-7H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all