Esulatin M
PubChem CID: 56673097
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| Compound Synonyms | Esulatin M, ((1S,2S,3aR,5R,6E,9R,11R,13R,13aR)-1,3a,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta(12)annulen-9-yl) pyridine-3-carboxylate, [(1S,2S,3aR,5R,6E,9R,11R,13R,13aR)-1,3a,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate, CHEMBL1812478 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P08183 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9R,11R,13R,13aR)-1,3a,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C36H49NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRLHNKOYUVCFAL-SLNBGHRSSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.144 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.976 |
| Compound Name | Esulatin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 655.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 655.336 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 655.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.5473350851063845 |
| Inchi | InChI=1S/C36H49NO10/c1-20(2)19-43-28-16-29(46-34(42)27-12-11-15-37-18-27)35(9,10)14-13-21(3)33(41)36(47-26(8)40)17-22(4)31(44-24(6)38)30(36)32(23(28)5)45-25(7)39/h11-15,18,20-22,28-32H,5,16-17,19H2,1-4,6-10H3/b14-13+/t21-,22+,28-,29-,30-,31+,32+,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)OCC(C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all