Alstoniaphylline C
PubChem CID: 71665847
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| Compound Synonyms | Alstoniaphylline C, ((1S,12S,13R,16S,17R,18R)-16,20-dimethyl-20-oxido-15-oxa-3-aza-20-azoniapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2,4,6,8,10-pentaen-17-yl)methanol, [(1S,12S,13R,16S,17R,18R)-16,20-dimethyl-20-oxido-15-oxa-3-aza-20-azoniapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2,4,6,8,10-pentaen-17-yl]methanol, CHEMBL2332137 |
|---|---|
| Topological Polar Surface Area | 59.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,12S,13R,16S,17R,18R)-16,20-dimethyl-20-oxido-15-oxa-3-aza-20-azoniapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2,4,6,8,10-pentaen-17-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBRLCJAKAJZYTI-YJJBEWBRSA-N |
| Fcsp3 | 0.55 |
| Logs | -0.973 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.067 |
| Compound Name | Alstoniaphylline C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.912722600000001 |
| Inchi | InChI=1S/C20H24N2O3/c1-11-15(9-23)13-7-19-20-14(12-5-3-4-6-17(12)21-20)8-18(22(19,2)24)16(13)10-25-11/h3-6,8,11,13,15-16,18-19,23H,7,9-10H2,1-2H3/t11-,13-,15+,16+,18-,19-,22?/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]2C[C@H]3C4=NC5=CC=CC=C5C4=C[C@@H]([C@@H]2CO1)[N+]3(C)[O-])CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients