[(1S,3R,5R,6S,8R,10R,11R,14R,15R,16R,17S,18S,19S)-6,15,19-trihydroxy-5,7-dimethyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] (2S)-2-methylbutanoate
PubChem CID: 70682245
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2062835 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,3R,5R,6S,8R,10R,11R,14R,15R,16R,17S,18S,19S)-6,15,19-trihydroxy-5,7-dimethyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] (2S)-2-methylbutanoate, hydroxide |
| Prediction Hob | 0.0 |
| Molecular Formula | C30H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLHSIARBVVAZCH-PNTGNPADSA-M |
| Fcsp3 | 0.8666666666666667 |
| Logs | -0.445 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.889 |
| Compound Name | [(1S,3R,5R,6S,8R,10R,11R,14R,15R,16R,17S,18S,19S)-6,15,19-trihydroxy-5,7-dimethyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] (2S)-2-methylbutanoate, hydroxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 547.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.315 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 547.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.096671800000003 |
| Inchi | InChI=1S/C30H44NO7.H2O/c1-8-13(4)26(35)38-20-16-14(5)9-29-17(20)23-30(22(29)19(16)32)11-15(37-25(34)12(2)3)10-28(6)21(30)18(24(29)33)31(23,7)27(28)36, /h12-13,15-24,27,32-33,36H,5,8-11H2,1-4,6-7H3, 1H2/q+1, /p-1/t13-,15-,16+,17?,18+,19+,20-,21+,22+,23+,24-,27-,28+,29-,30-,31?, /m0./s1 |
| Smiles | CC[C@H](C)C(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@]45C[C@H](C[C@@]6([C@H]4[C@@H]7[C@@H]([C@]3(C1[C@H]5[N+]7([C@H]6O)C)CC2=C)O)C)OC(=O)C(C)C)O.[OH-] |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients