Esulatin K, (rel)-
PubChem CID: 53359849
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| Compound Synonyms | Esulatin K, (rel)-, CHEBI:68180, Esulatin K, CHEMBL1811926, Q27136673 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P08183 |
| Iupac Name | [(1R,2R,3aR,5R,6E,9R,11R,13R,13aS)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C40H46N2O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNESAYNUYICKCH-WVMGMPMTSA-N |
| Fcsp3 | 0.475 |
| Logs | -3.973 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.34 |
| Compound Name | Esulatin K, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.3 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 762.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.295370345454546 |
| Inchi | InChI=1S/C40H46N2O13/c1-22-14-15-38(7,8)31(53-36(48)28-12-10-16-41-19-28)18-30(50-24(3)43)23(2)33(51-25(4)44)32-35(52-26(5)45)39(9,21-40(32,34(22)47)54-27(6)46)55-37(49)29-13-11-17-42-20-29/h10-17,19-20,22,30-33,35H,2,18,21H2,1,3-9H3/b15-14+/t22-,30-,31-,32+,33+,35-,39-,40-/m1/s1 |
| Smiles | C[C@@H]1/C=C/C([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)C |
| Nring | 4.0 |
| 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