Trachyloban-19-oic acid methyl ester
PubChem CID: 44559325
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL506913, Trachyloban-19-oic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4S,5S,9S,10R,13R,14S,15R)-9,14-dimethylpentacyclo[8.6.0.01,12.04,9.013,15]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOZCOXNWILTEDH-YPCWCTBISA-N |
| Fcsp3 | 0.95 |
| Logs | -5.614 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.378 |
| Compound Name | Trachyloban-19-oic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9915396 |
| Inchi | InChI=1S/C20H30O2/c1-11-13-10-20-8-6-14-12(18(21)22-3)5-4-7-19(14,2)16(20)9-15(20)17(11)13/h11-17H,4-10H2,1-3H3/t11-,12-,13+,14-,15?,16+,17+,19-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]1C3C[C@H]4[C@]3(C2)CC[C@@H]5[C@@]4(CCC[C@@H]5C(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients