[(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] hexadecanoate
PubChem CID: 132501012
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| Compound Synonyms | CHEMBL4086036 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C41H63NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLFFMOVKDDPLFP-XPXRSFDGSA-N |
| Fcsp3 | 0.6097560975609756 |
| Logs | -3.115 |
| Rotatable Bond Count | 27.0 |
| Logd | 4.978 |
| Compound Name | [(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 665.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 665.466 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 665.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.522427200000001 |
| Inchi | InChI=1S/C41H63NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-39(44)48-37(32-38(43)41(3,4)46)33(2)29-31-47-36-26-24-34(25-27-36)28-30-42-40(45)35-21-18-17-19-22-35/h17-19,21-22,24-27,29,37-38,43,46H,5-16,20,23,28,30-32H2,1-4H3,(H,42,45)/b33-29+ |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC(CC(C(C)(C)O)O)/C(=C/COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients