[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate
PubChem CID: 5319112
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 19.1 |
| Molecular Formula | C58H88O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REMIIHDZKFPRJG-XVWNSADLSA-N |
| Fcsp3 | 0.5689655172413793 |
| Logs | -6.865 |
| Rotatable Bond Count | 27.0 |
| Logd | 7.069 |
| Compound Name | [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 832.673 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 832.673 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 833.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 10.0 |
| Esol | -15.232501799999998 |
| Inchi | InChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36- |
| Smiles | CCCCCCCC/C=C/CCCCCCCC(=O)OC1CC(C(C(=C1)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 10.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients