(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
PubChem CID: 6384253
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL15286468 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C40H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVOIABOMXKDDGU-DKLMTRRASA-N |
| Fcsp3 | 0.5 |
| Logs | -5.254 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.752 |
| Compound Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -9.256180800000001 |
| Inchi | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C1(C(CC(C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C2(C(CC(C2)O)(C)C)C)\C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lilium Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients