N(4)-demethyl-12-methoxyalstogustine
PubChem CID: 11501570
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| Compound Synonyms | N(4)-demethyl-12-methoxyalstogustine, CHEBI:70501, methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate, methyl (1R,11S,12R,17S)-12-((1R)-1-hydroxyethyl)-6-methoxy-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2(7),3,5,9-tetraene-10-carboxylate, CHEMBL1651107, Q27138835, 874296-98-7 |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNDWOLJMJUSGOB-DJBVCAICSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.406 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.498 |
| Compound Name | N(4)-demethyl-12-methoxyalstogustine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2279282444444446 |
| Inchi | InChI=1S/C21H26N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-13,16,22,24H,7-10H2,1-3H3/t11-,12+,13-,16+,21-/m1/s1 |
| Smiles | C[C@H]([C@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5OC)C(=O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients