alstoyunine G
PubChem CID: 44557568
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| Compound Synonyms | alstoyunine G, CHEMBL1078197, DTXSID501116386, 1188932-17-3, Methyl (5I+/-,6I+/-,7I+/-,12R,19I+/-)-2,3-didehydro-6,7-epoxy-16-methoxy-8-oxoaspidospermidine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 80.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12S,13R,15R,20R)-12-ethyl-5-methoxy-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGVYNMRNZYYDEL-PVUPTQESSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.385 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.619 |
| Compound Name | alstoyunine G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.169 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.421850048275863 |
| Inchi | InChI=1S/C22H24N2O5/c1-4-21-10-12(19(26)28-3)16-22(13-6-5-11(27-2)9-14(13)23-16)7-8-24(20(21)22)18(25)15-17(21)29-15/h5-6,9,15,17,20,23H,4,7-8,10H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)[C@H]5[C@@H]2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients