[(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] tetradecanoate
PubChem CID: 132501010
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| Compound Synonyms | CHEMBL4082546 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| 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] tetradecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Is Pains | False |
| Molecular Formula | C41H61NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIQIZBQIJGYTBR-VEWQFJOQSA-N |
| Fcsp3 | 0.5853658536585366 |
| Rotatable Bond Count | 27.0 |
| Compound Name | [(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] tetradecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 679.445 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 679.445 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 679.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.284046289795919 |
| Inchi | InChI=1S/C41H61NO7/c1-6-7-8-9-10-11-12-13-14-15-19-22-39(44)49-37(31-38(41(4,5)46)48-33(3)43)32(2)28-30-47-36-25-23-34(24-26-36)27-29-42-40(45)35-20-17-16-18-21-35/h16-18,20-21,23-26,28,37-38,46H,6-15,19,22,27,29-31H2,1-5H3,(H,42,45)/b32-28+ |
| Smiles | CCCCCCCCCCCCCC(=O)OC(CC(C(C)(C)O)OC(=O)C)/C(=C/COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients