[(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] acetate
PubChem CID: 132501016
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| Compound Synonyms | CHEMBL4105126 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| 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] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C27H35NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUYRJOFZJVQKKJ-XDJHFCHBSA-N |
| Fcsp3 | 0.4074074074074074 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 469.246 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 469.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.687160070588235 |
| Inchi | InChI=1S/C27H35NO6/c1-19(24(34-20(2)29)18-25(30)27(3,4)32)15-17-33-23-12-10-21(11-13-23)14-16-28-26(31)22-8-6-5-7-9-22/h5-13,15,24-25,30,32H,14,16-18H2,1-4H3,(H,28,31)/b19-15+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C(CC(C(C)(C)O)O)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients