[(2R,7R,13R,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate
PubChem CID: 5319088
Connections displayed (default: 10).
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| 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 | 4.0 |
| Iupac Name | [(2R,7R,13R,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C24H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZXUYBQFBFSXKM-LLKGUEGYSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(2R,7R,13R,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 401.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -3.259291400000001 |
| Inchi | InChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)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?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2CC(C31)C56[C@H]4CC(C(C5)C(=C)[C@H]6OC(=O)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lucidusculum (Plant) Rel Props:Source_db:cmaup_ingredients