[(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] octadecanoate
PubChem CID: 132501011
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| Compound Synonyms | CHEMBL4100566 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| 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] octadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.6 |
| Molecular Formula | C45H69NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIIDVLIMRGUKMQ-WIKZRCHHSA-N |
| Fcsp3 | 0.6222222222222222 |
| Logs | -3.766 |
| Rotatable Bond Count | 31.0 |
| Logd | 5.045 |
| Compound Name | [(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] octadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 735.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 735.507 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 736.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.715038569811323 |
| Inchi | InChI=1S/C45H69NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-43(48)53-41(35-42(45(4,5)50)52-37(3)47)36(2)32-34-51-40-29-27-38(28-30-40)31-33-46-44(49)39-24-21-20-22-25-39/h20-22,24-25,27-30,32,41-42,50H,6-19,23,26,31,33-35H2,1-5H3,(H,46,49)/b36-32+ |
| Smiles | CCCCCCCCCCCCCCCCCC(=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