Lepetine
PubChem CID: 24892896
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| Compound Synonyms | Lepetine, 111509-08-1, [(2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate, [(8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate, DTXSID50912189, 21-Ethyl-1,15-dihydroxy-4-methyl-7,20-cycloatid-16-en-11-yl acetate |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYDGCJLTZZIEHA-REUGTSDXSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.835 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.098 |
| Compound Name | Lepetine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.257 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 401.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2592914000000004 |
| Inchi | InChI=1S/C24H35NO4/c1-5-25-11-22(4)8-7-17(27)24-16(22)10-15(20(24)25)23-9-6-14(12(2)21(23)28)18(19(23)24)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15+,16-,17?,18-,19+,20+,21+,22?,23?,24?/m0/s1 |
| Smiles | CCN1CC2(CCC(C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)OC(=O)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kirinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Pseudohuiliense (Plant) Rel Props:Source_db:cmaup_ingredients