CID 24884079
PubChem CID: 24884079
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| Compound Synonyms | Lepedine, 111509-09-2, (2S,8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol, (8R,9S,11R,13S,14S,15R,16S)-7-Ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol, DTXSID60912190, 21-Ethyl-1-methoxy-4-methyl-7,20-cycloatid-16-ene-11,15-diol |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8R,9S,11R,13S,14S,15R,16S)-7-ethyl-2-methoxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H35NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXZZJNAAUWXZNM-DIVOBERISA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -4.162 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.226 |
| Compound Name | CID 24884079 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.262 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 373.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1264294 |
| Inchi | InChI=1S/C23H35NO3/c1-5-24-11-21(3)8-7-16(27-4)23-15(21)10-14(19(23)24)22-9-6-13(12(2)20(22)26)17(25)18(22)23/h13-20,25-26H,2,5-11H2,1,3-4H3/t13-,14+,15-,16?,17-,18+,19+,20+,21?,22?,23?/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)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Pseudohuiliense (Plant) Rel Props:Source_db:cmaup_ingredients