[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate
PubChem CID: 45267520
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| Compound Synonyms | CHEMBL554979 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-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 | 3.7 |
| Molecular Formula | C36H40N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPMPOPQPGAUZTN-YNXRVEAYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.994 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.261 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-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 | 628.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.278 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.68071987826087 |
| Inchi | InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(29(40)36(35,44)31(18)46-20(3)39)17-45-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31+,35+,36+/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)O)COC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N |
| 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