[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-1-hydroxy-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: 156021383
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| Compound Synonyms | CHEMBL4647804 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-1-hydroxy-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 | 4.7 |
| Molecular Formula | C39H45NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUEQAHXRMBFNBD-DWGHEVHASA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.75 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.662 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-1-hydroxy-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 | 719.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 719.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 719.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.636130030769234 |
| Inchi | InChI=1S/C39H45NO12/c1-21-16-17-38(7,8)35(51-37(47)28-15-12-18-40-20-28)33(49-25(5)42)32(50-36(46)27-13-10-9-11-14-27)23(3)31(48-24(4)41)29-30(44)22(2)19-39(29,34(21)45)52-26(6)43/h9-18,20-22,29-33,35,44H,3,19H2,1-2,4-8H3/b17-16+/t21-,22+,29-,30+,31+,32+,33-,35-,39-/m1/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[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