endiandric acid L, rel-
PubChem CID: 56678990
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| Compound Synonyms | endiandric acid L, rel-, CHEMBL1821989, CHEBI:69317, Rel-Endiandric Acid L, BDBM50353026, Q27137659 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E)-3-[(1R,2R,3R,4S,5S,7S,8R,9S)-4-[5-(1,3-benzodioxol-5-yl)pentyl]-8-tetracyclo[5.4.0.02,5.03,9]undec-10-enyl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEVKBOABRNPNLG-VLZOBNMESA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.948 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.79 |
| Compound Name | endiandric acid L, rel- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.836036400000001 |
| Inchi | InChI=1S/C26H30O4/c27-24(28)11-9-16-18-7-8-19-20(16)13-21-17(25(18)26(19)21)5-3-1-2-4-15-6-10-22-23(12-15)30-14-29-22/h6-12,16-21,25-26H,1-5,13-14H2,(H,27,28)/b11-9+/t16-,17-,18-,19+,20-,21-,25+,26-/m0/s1 |
| Smiles | C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2/C=C/C(=O)O)[C@@H]4[C@@H]3[C@@H]1[C@@H]4CCCCCC5=CC6=C(C=C5)OCO6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients