[(1S,3R,5R,6S,8R,10R,11R,14R,16S,17S,18R,19S)-6,19-dihydroxy-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: 70688602
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| Compound Synonyms | CHEMBL2062940 |
|---|---|
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,5R,6S,8R,10R,11R,14R,16S,17S,18R,19S)-6,19-dihydroxy-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 | C29H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQNHLUZMZQXYPD-HKZWHSDFSA-M |
| Fcsp3 | 0.8620689655172413 |
| Logs | -0.705 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.101 |
| Compound Name | [(1S,3R,5R,6S,8R,10R,11R,14R,16S,17S,18R,19S)-6,19-dihydroxy-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 | 517.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 517.304 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 517.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.168810600000002 |
| Inchi | InChI=1S/C29H42NO6.H2O/c1-7-13(3)25(33)36-21-18-14(4)9-28-12-16-22-27(5)10-15(35-17(31)8-2)11-29(22,23(28)20(18)32)24(19(21)28)30(16,6)26(27)34, /h13,15-16,18-24,26,32,34H,4,7-12H2,1-3,5-6H3, 1H2/q+1, /p-1/t13-,15-,16-,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@@]4(C1[C@@H]5[C@]36C[C@H](C[C@@]7([C@H]6[C@H](C4)[N+]5([C@H]7O)C)C)OC(=O)CC)CC2=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