aglaroxin A 1-O-acetate
PubChem CID: 16099505
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| Compound Synonyms | aglaroxin A 1-O-acetate, CHEMBL504773 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10S,11R,12R,13S,14R)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-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 | C31H31NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZRRXJGGUKNLNR-SMEMBOTLSA-N |
| Fcsp3 | 0.3548387096774194 |
| Logs | -4.749 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.088 |
| Compound Name | aglaroxin A 1-O-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 561.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 561.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 561.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.813417448780489 |
| Inchi | InChI=1S/C31H31NO9/c1-17(33)40-28-23(29(34)32(2)3)24(18-9-7-6-8-10-18)31(19-11-13-20(36-4)14-12-19)30(28,35)25-21(41-31)15-22-26(27(25)37-5)39-16-38-22/h6-15,23-24,28,35H,16H2,1-5H3/t23-,24-,28-,30+,31+/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)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