[(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-trien-11-yl] acetate
PubChem CID: 16099512
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| Compound Synonyms | CHEMBL509324 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-trien-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C32H33NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDXZPZLQQNLZFC-CPZZKNJMSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.775 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.899 |
| Compound Name | [(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-trien-11-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 591.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 591.21 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 591.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8995680418604675 |
| Inchi | InChI=1S/C32H33NO10/c1-17(34)42-29-24(30(35)33(2)3)25(18-10-8-7-9-11-18)32(19-12-13-20(37-4)21(14-19)38-5)31(29,36)26-22(43-32)15-23-27(28(26)39-6)41-16-40-23/h7-15,24-25,29,36H,16H2,1-6H3/t24-,25-,29-,31+,32+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2([C@@]1(C3=C(C4=C(C=C3O2)OCO4)OC)O)C5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6)C(=O)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients