Aglaxiflorin D
PubChem CID: 44583747
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| Compound Synonyms | Aglaxiflorin D, 269739-78-8, CHEMBL506039, AKOS032948272, CS-0023400 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-N-[(2S)-1-[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C36H42N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCTLEJMLOGCLOH-JZUOIRBSSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Aglaxiflorin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.289 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 646.289 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.460973655319151 |
| Inchi | InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)35(43)29-25(46-5)19-24(45-4)20-26(29)47-36(30,32(35)40)22-14-16-23(44-3)17-15-22/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28+,30-,32-,34+,35+,36-/m0/s1 |
| Smiles | CC[C@](C)(C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(OC4=C3C(=CC(=C4)OC)OC)C5=CC=C(C=C5)OC)O)O)C6=CC=CC=C6)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients