CID 10009558
PubChem CID: 10009558
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C42H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJWWTRQNNRNTPU-VBQCOPFISA-N |
| Fcsp3 | 0.5476190476190477 |
| Logs | -4.951 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.479 |
| Compound Name | CID 10009558 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 658.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -8.204804000000001 |
| Inchi | InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41-,42+/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]12[C@@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients