(2S,8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol
PubChem CID: 24883709
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| Compound Synonyms | Lepenine, 111524-32-4, (2S,8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol, (8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol, DTXSID40912198, 21-Ethyl-4-methyl-7,20-cycloatid-16-ene-1,11,15-triol |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8R,9S,11R,13S,14S,15R,16S)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHFGSUNKOXDUNF-BXVOGLBVSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.269 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.964 |
| Compound Name | (2S,8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7715620000000003 |
| Inchi | InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15?,16-,17+,18+,19+,20?,21?,22?/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)O)O)C |
| Nring | 7.0 |
| 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 Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Pseudohuiliense (Plant) Rel Props:Source_db:cmaup_ingredients