[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] octadeca-9,12,15-trienoate
PubChem CID: 6325579
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 22.6 |
| Molecular Formula | C63H102O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTDWCSXKZOYMNH-HYXBNKDZSA-N |
| Fcsp3 | 0.6031746031746031 |
| Logs | -7.47 |
| Rotatable Bond Count | 40.0 |
| Logd | 10.231 |
| Compound Name | [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 890.788 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 890.788 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 891.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 11.0 |
| Esol | -16.952743399999996 |
| Inchi | InChI=1S/C63H102O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-51-63(64)65-53-52-62(11)50-34-49-61(10)48-33-47-60(9)46-32-45-59(8)44-31-43-58(7)42-30-41-57(6)40-29-39-56(5)38-28-37-55(4)36-27-35-54(2)3/h13-14,16-17,19-20,35,37,39,41,43,45,47,49,52H,12,15,18,21-34,36,38,40,42,44,46,48,50-51,53H2,1-11H3/b14-13?,17-16?,20-19?,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+,61-49+,62-52+ |
| Smiles | CCC=CCC=CCC=CCCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients