[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,3a,10,13-tetraacetyloxy-11-benzoyloxy-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: 156016008
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| Compound Synonyms | CHEMBL4640812 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| 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,10,13-tetraacetyloxy-11-benzoyloxy-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 | 5.3 |
| Molecular Formula | C41H47NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNIKWFDRYTVMSQ-DGMBMTADSA-N |
| Fcsp3 | 0.4634146341463415 |
| Logs | -3.781 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.473 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,3a,10,13-tetraacetyloxy-11-benzoyloxy-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 | 761.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 761.305 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 761.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.120844745454546 |
| Inchi | InChI=1S/C41H47NO13/c1-22-17-18-40(8,9)37(54-39(49)30-16-13-19-42-21-30)35(52-27(6)45)34(53-38(48)29-14-11-10-12-15-29)24(3)33(51-26(5)44)31-32(50-25(4)43)23(2)20-41(31,36(22)47)55-28(7)46/h10-19,21-23,31-35,37H,3,20H2,1-2,4-9H3/b18-17+/t22-,23+,31-,32+,33+,34+,35-,37-,41-/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)C4=CC=CC=C4)OC(=O)C)OC(=O)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