(4S,6E,8E,10S,11E,14E,16S)-4,6,8,10,12,14,16-heptamethyloctadeca-6,8,11,14-tetraene-3,5,13-trione
PubChem CID: 162980206
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,6E,8E,10S,11E,14E,16S)-4,6,8,10,12,14,16-heptamethyloctadeca-6,8,11,14-tetraene-3,5,13-trione |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C25H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUBNTOCYINXDKX-SJBUDWPXSA-N |
| Fcsp3 | 0.56 |
| Logs | -4.952 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.056 |
| Compound Name | (4S,6E,8E,10S,11E,14E,16S)-4,6,8,10,12,14,16-heptamethyloctadeca-6,8,11,14-tetraene-3,5,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 386.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.637271200000002 |
| Inchi | InChI=1S/C25H38O3/c1-10-16(3)13-19(6)24(27)20(7)14-17(4)12-18(5)15-21(8)25(28)22(9)23(26)11-2/h12-17,22H,10-11H2,1-9H3/b18-12+,19-13+,20-14+,21-15+/t16-,17-,22-/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C(=O)/C(=C/[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)[C@@H](C)C(=O)CC)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients