[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-11-benzoyloxy-3a,10-dihydroxy-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: 156012781
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| Compound Synonyms | CHEMBL4637694 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-11-benzoyloxy-3a,10-dihydroxy-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 | 4.1 |
| Molecular Formula | C37H43NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUQNNZCLYRBGKS-YXWJSRBSSA-N |
| Fcsp3 | 0.4594594594594595 |
| Logs | -3.815 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.812 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-11-benzoyloxy-3a,10-dihydroxy-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 | 677.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 677.284 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 677.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.158855889795921 |
| Inchi | InChI=1S/C37H43NO11/c1-20-15-16-36(6,7)33(49-35(44)26-14-11-17-38-19-26)28(41)31(48-34(43)25-12-9-8-10-13-25)22(3)30(47-24(5)40)27-29(46-23(4)39)21(2)18-37(27,45)32(20)42/h8-17,19-21,27-31,33,41,45H,3,18H2,1-2,4-7H3/b16-15+/t20-,21+,27-,28-,29+,30+,31+,33-,37-/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)O)OC(=O)C4=CC=CC=C4)OC(=O)C)O |
| 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