[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-6-[(E)-2-methylbut-2-enoyl]oxy-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate
PubChem CID: 44139538
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| Compound Synonyms | CHEMBL538686 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-6-[(E)-2-methylbut-2-enoyl]oxy-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C41H46N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYNSPWWZFXUPIX-YRJGORBASA-N |
| Fcsp3 | 0.4390243902439024 |
| Logs | -5.351 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.914 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-6-[(E)-2-methylbut-2-enoyl]oxy-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.32 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 710.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.137978030769231 |
| Inchi | InChI=1S/C41H46N2O9/c1-8-21(2)37(47)52-35-25(20-50-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42)18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(41(35,40)49)51-24(5)44/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t23-,28+,29-,32+,34+,35-,40+,41-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)OC(=O)C)O)C)COC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients