[(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] hexadecanoate
PubChem CID: 132501009
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| Compound Synonyms | CHEMBL4062398 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C43H65NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYQHBEOYXGINGA-VBMGMRCRSA-N |
| Fcsp3 | 0.6046511627906976 |
| Logs | -3.874 |
| Rotatable Bond Count | 29.0 |
| Logd | 4.889 |
| Compound Name | [(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 707.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 707.476 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 708.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.999274247058825 |
| Inchi | InChI=1S/C43H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-41(46)51-39(33-40(43(4,5)48)50-35(3)45)34(2)30-32-49-38-27-25-36(26-28-38)29-31-44-42(47)37-22-19-18-20-23-37/h18-20,22-23,25-28,30,39-40,48H,6-17,21,24,29,31-33H2,1-5H3,(H,44,47)/b34-30+ |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC(CC(C(C)(C)O)OC(=O)C)/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