[(1R,3R,4R,6R,8S,9S,10S,12R,13S,14S,15S)-1,10,14-triacetyloxy-9-benzoyloxy-12-hydroxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate
PubChem CID: 156021572
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4646907 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4R,6R,8S,9S,10S,12R,13S,14S,15S)-1,10,14-triacetyloxy-9-benzoyloxy-12-hydroxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C39H45NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVHWHBSDHWXKKF-BOWDUPKQSA-N |
| Fcsp3 | 0.5128205128205128 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(1R,3R,4R,6R,8S,9S,10S,12R,13S,14S,15S)-1,10,14-triacetyloxy-9-benzoyloxy-12-hydroxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 735.289 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 735.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 735.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.095801769811323 |
| Inchi | InChI=1S/C39H45NO13/c1-19-17-39(53-24(6)43)27(29(19)48-22(4)41)28(44)20(2)30(49-23(5)42)32(51-36(46)25-13-10-9-11-14-25)35(52-37(47)26-15-12-16-40-18-26)38(7,8)34-31(50-34)21(3)33(39)45/h9-16,18-19,21,27-32,34-35,44H,2,17H2,1,3-8H3/t19-,21+,27-,28-,29-,30-,31+,32+,34-,35+,39+/m0/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@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients