(1R,5R,6S,8R,9S,10S,11S,13R,14S,16S,17S,18S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-6,10,13-triol
PubChem CID: 155550294
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4550129 |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,5R,6S,8R,9S,10S,11S,13R,14S,16S,17S,18S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-6,10,13-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H27NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNLOTXUJWJAGGC-RBCRYGIWSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.837 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.767 |
| Compound Name | (1R,5R,6S,8R,9S,10S,11S,13R,14S,16S,17S,18S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-6,10,13-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 329.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4936279999999997 |
| Inchi | InChI=1S/C20H27NO3/c1-8-9-6-11-19-5-3-4-18(2)14(19)10-7-20(11,16(8)23)12(13(9)22)15(19)21(10)17(18)24/h9-17,22-24H,1,3-7H2,2H3/t9-,10-,11-,12+,13-,14+,15+,16+,17-,18+,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCC[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3C[C@H]([C@@H]([C@@H]6[C@H]4N5[C@H]2O)O)C(=C)[C@H]7O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients