Alstonamic Acid
PubChem CID: 14706144
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| Compound Synonyms | alstonamic acid, (12S,18S)-14-oxa-1,10-diazapentacyclo(15.3.1.03,11.04,9.012,18)henicosa-3(11),4,6,8,16-pentaene-12-carboxylic acid, (12S,18S)-14-oxa-1,10-diazapentacyclo[15.3.1.03,11.04,9.012,18]henicosa-3(11),4,6,8,16-pentaene-12-carboxylic acid, CHEMBL470947 |
|---|---|
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,18S)-14-oxa-1,10-diazapentacyclo[15.3.1.03,11.04,9.012,18]henicosa-3(11),4,6,8,16-pentaene-12-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C19H20N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWAOVZZOCSQMHP-KXBFYZLASA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.118 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.652 |
| Compound Name | Alstonamic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1491559999999996 |
| Inchi | InChI=1S/C19H20N2O3/c22-18(23)19-11-24-8-6-12-9-21(7-5-15(12)19)10-14-13-3-1-2-4-16(13)20-17(14)19/h1-4,6,15,20H,5,7-11H2,(H,22,23)/t15-,19-/m0/s1 |
| Smiles | C1CN2CC3=CCOC[C@]([C@H]31)(C4=C(C2)C5=CC=CC=C5N4)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients