(2S,13S,15R,16R,19R,20R,21R)-1,11,19-trimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-ol
PubChem CID: 118715150
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| Compound Synonyms | CHEMBL3338228 |
|---|---|
| Topological Polar Surface Area | 34.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,13S,15R,16R,19R,20R,21R)-1,11,19-trimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H27N2O2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMYDARNIDZIMKO-ZCFHXPGJSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -0.828 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.127 |
| Compound Name | (2S,13S,15R,16R,19R,20R,21R)-1,11,19-trimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.207 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 339.207 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 339.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6222458000000004 |
| Inchi | InChI=1S/C21H27N2O2/c1-11-19-13-8-18-20-14(12-6-4-5-7-16(12)22(20)2)9-17(15(13)10-25-11)23(18,3)21(19)24/h4-7,11,13,15,17-19,21,24H,8-10H2,1-3H3/q+1/t11-,13-,15-,17+,18+,19+,21-,23?/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@@H]3C[C@H]4C5=C(C[C@@H]([C@@H]3CO1)[N+]4([C@@H]2O)C)C6=CC=CC=C6N5C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients