Esulatin M, (rel)-
PubChem CID: 53344602
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| Compound Synonyms | Esulatin M, (rel)-, CHEMBL5416394, CHEBI:68182, Q27136676 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9R,11R,13R,13aR)-1,3a,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C36H47NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYOKQSPGNNDHGL-SDIFRHJLSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Esulatin M, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 669.315 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 669.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 669.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.474561600000001 |
| Inchi | InChI=1S/C36H47NO11/c1-19(2)33(42)46-27-16-28(47-34(43)26-12-11-15-37-18-26)35(9,10)14-13-20(3)32(41)36(48-25(8)40)17-21(4)30(44-23(6)38)29(36)31(22(27)5)45-24(7)39/h11-15,18-21,27-31H,5,16-17H2,1-4,6-10H3/b14-13+/t20-,21+,27-,28-,29-,30+,31+,36-/m1/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C(C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients