[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
PubChem CID: 156017823
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| Compound Synonyms | CHEMBL4644107 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-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 | 3.6 |
| Molecular Formula | C36H45NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRPIOHDJPHOSBY-SUIKPMOISA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.032 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.285 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 699.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 699.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 699.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.683550000000001 |
| Inchi | InChI=1S/C36H45NO13/c1-18-13-14-35(9,10)33(49-34(44)26-12-11-15-37-17-26)31(48-24(7)41)30(47-23(6)40)20(3)29(46-22(5)39)27-28(45-21(4)38)19(2)16-36(27,32(18)43)50-25(8)42/h11-15,17-19,27-31,33H,3,16H2,1-2,4-10H3/b14-13+/t18-,19+,27-,28+,29+,30+,31-,33-,36-/m1/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)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