Alstoyunine H
PubChem CID: 44557569
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| Compound Synonyms | alstoyunine H, methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2(7),3,5,9-tetraene-10-carboxylate, methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate, CHEMBL1078382, 1188932-18-4 |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12S,13R,14R,19R)-14-chloro-12-ethyl-13-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H27ClN2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFFMVXSVOMZOKB-AFDQJQDHSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.935 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.231 |
| Compound Name | Alstoyunine H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.166 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.166 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.077813648275863 |
| Inchi | InChI=1S/C22H27ClN2O4/c1-4-21-10-13(19(27)29-3)17-22(14-6-5-12(28-2)9-16(14)24-17)7-8-25(20(21)22)11-15(23)18(21)26/h5-6,9,15,18,20,24,26H,4,7-8,10-11H2,1-3H3/t15-,18+,20+,21-,22+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]([C@@H]2O)Cl)C5=C(N3)C=C(C=C5)OC)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients