Leukamenin E
PubChem CID: 45267324
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| Compound Synonyms | Leukamenin E, ((1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, (1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid, (1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid, [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL562257, 79498-30-9 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWHAVXHOWGXALS-OACISFLYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.724 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.909 |
| Compound Name | Leukamenin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6928566000000007 |
| Inchi | InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)9-8-17(27-12(2)23)20(3,4)15(21)10-16(24)22(14,18(11)25)19(13)26/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients