[(1S,3R,5R,6S,8R,10R,11R,14R,15R,16R,17S,18S,19S)-6,15,19-trihydroxy-5,7-dimethyl-12-methylidene-3-propanoyloxy-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] (2S)-2-methylbutanoate
PubChem CID: 70684343
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| Compound Synonyms | CHEMBL2062939 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| 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-propanoyloxy-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 | C29H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMNNFIAJGWIMFS-GBLZAEICSA-M |
| Fcsp3 | 0.8620689655172413 |
| Logs | -0.364 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.814 |
| 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-propanoyloxy-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 | 533.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.299 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 533.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.650604400000002 |
| Inchi | InChI=1S/C29H42NO7.H2O/c1-7-12(3)25(34)37-20-16-13(4)9-28-17(20)23-29(22(28)19(16)32)11-14(36-15(31)8-2)10-27(5)21(29)18(24(28)33)30(23,6)26(27)35, /h12,14,16-24,26,32-33,35H,4,7-11H2,1-3,5-6H3, 1H2/q+1, /p-1/t12-,14-,16+,17?,18+,19+,20-,21+,22+,23+,24-,26-,27+,28-,29-,30?, /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)CC)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