Esulatin L, (rel)-
PubChem CID: 53359850
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| Compound Synonyms | Esulatin L, (rel)-, CHEBI:68181, Q27136675 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3aR,5R,6E,9R,11R,13R,13aS)-1,2,3a,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C38H49NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWWAFYRYZZFJCW-YWRBSOBWSA-N |
| Fcsp3 | 0.5789473684210527 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Esulatin L, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 727.32 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 727.32 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 727.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.285769415384617 |
| Inchi | InChI=1S/C38H49NO13/c1-20(2)34(45)49-28-17-29(50-35(46)27-13-12-16-39-18-27)36(9,10)15-14-21(3)32(44)38(52-26(8)43)19-37(11,51-25(7)42)33(48-24(6)41)30(38)31(22(28)4)47-23(5)40/h12-16,18,20-21,28-31,33H,4,17,19H2,1-3,5-11H3/b15-14+/t21-,28-,29-,30+,31+,33-,37-,38-/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)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C3=CN=CC=C3)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients