2-[1-(2,5-Dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)ethyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione
PubChem CID: 21576542
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[1-(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)ethyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 11.2 |
| Molecular Formula | C36H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHSDUZQMIDNCKR-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.105 |
| Rotatable Bond Count | 22.0 |
| Logd | 0.95 |
| Compound Name | 2-[1-(2,5-Dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)ethyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.230835200000001 |
| Inchi | InChI=1S/C36H54O8/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27(34(42)30(25)38)24(3)28-35(43)31(39)26(32(40)36(28)44)23-21-19-17-15-13-11-9-7-5-2/h24,37,39,42,44H,4-23H2,1-3H3 |
| Smiles | CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C(C)C2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients