[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate
PubChem CID: 44139664
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| Compound Synonyms | CHEMBL556121 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C38H42N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGDQLBVXHZZHMQ-OXHJOSHZSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -5.505 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.509 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.289 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 670.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.210030289795919 |
| Inchi | InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(38(37,46)32(19)48-22(4)42)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26+,27-,30+,32+,33-,37+,38-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)COC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients