Edulirin B
PubChem CID: 16099508
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | EDULIRIN B, N-(1-((1R,12R,13R,14S,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo(10.2.1.02,10.04,8)pentadeca-2,4(8),9-triene-13-carbonyl)pyrrolidin-2-yl)-3-methylbutanamide, N-[1-[(1R,12R,13R,14S,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl]-3-methylbutanamide, CHEMBL508370, 922149-06-2 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-[1-[(1R,12R,13R,14S,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl]-3-methylbutanamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C36H40N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGUVNAOFGVQDDN-RFUDJDMXSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.643 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.727 |
| Compound Name | Edulirin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.273 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.917674455319151 |
| Inchi | InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34+,35-,36+/m1/s1 |
| Smiles | CC(C)CC(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(OC4=CC5=C(C(=C43)OC)OCO5)C6=CC=C(C=C6)OC)O)O)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