edulirin A 10-O-acetate
PubChem CID: 16099507
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| Compound Synonyms | edulirin A 10-O-acetate, CHEMBL509574 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,12R,13S,14R,15S)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(3-methylbutanoylamino)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C38H42N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKBNTTYCPYJUBL-HMVMMOFVSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -4.846 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.732 |
| Compound Name | edulirin A 10-O-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.284 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.388399600000002 |
| Inchi | InChI=1S/C38H42N2O10/c1-21(2)18-29(42)39-28-12-9-17-40(28)35(43)32-30(23-10-7-6-8-11-23)38(24-13-15-25(45-4)16-14-24)36(49-22(3)41)37(32,44)31-26(50-38)19-27-33(34(31)46-5)48-20-47-27/h6-8,10-11,13-16,19,21,28,30,32,36,44H,9,12,17-18,20H2,1-5H3,(H,39,42)/t28?,30-,32+,36+,37+,38+/m1/s1 |
| Smiles | CC(C)CC(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients