[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-9-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate
PubChem CID: 145966974
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4213031 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-9-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C40H47NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSFGPYQKVUJCQI-SBVZAISESA-N |
| Fcsp3 | 0.575 |
| Logs | -4.262 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.175 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-9-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 733.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 733.31 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 733.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.657175369811322 |
| Inchi | InChI=1S/C40H47NO12/c1-8-28(44)51-31-21(2)18-40(48)30(31)33(52-34(45)24-13-10-9-11-14-24)39(20-49-22(3)42)27(50-23(4)43)17-26-29(37(26,5)6)32(39)38(7,36(40)47)53-35(46)25-15-12-16-41-19-25/h9-16,19,21,26-27,29-33,48H,8,17-18,20H2,1-7H3/t21-,26-,27+,29-,30+,31-,32-,33+,38-,39+,40+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)OC(=O)C5=CN=CC=C5)C4(C)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients