[(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] hexadecanoate
PubChem CID: 132501018
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| Compound Synonyms | CHEMBL4061576 |
|---|---|
| Topological Polar Surface Area | 77.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C41H61NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTHJKQLBIDEOHS-XPXRSFDGSA-N |
| Fcsp3 | 0.6097560975609756 |
| Logs | -4.865 |
| Rotatable Bond Count | 26.0 |
| Logd | 5.576 |
| Compound Name | [(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 647.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 647.455 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 647.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.104370370212767 |
| Inchi | InChI=1S/C41H61NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-39(43)46-37(32-38-41(3,4)47-38)33(2)29-31-45-36-26-24-34(25-27-36)28-30-42-40(44)35-21-18-17-19-22-35/h17-19,21-22,24-27,29,37-38H,5-16,20,23,28,30-32H2,1-4H3,(H,42,44)/b33-29+ |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC(CC1C(O1)(C)C)/C(=C/COC2=CC=C(C=C2)CCNC(=O)C3=CC=CC=C3)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients