(1S,2S,4R,5S,7R,12R,16S)-14-ethyl-5,16-dimethoxy-12-methyl-14-azapentacyclo[10.3.3.14,7.01,11.02,7]nonadec-10-en-19-one
PubChem CID: 163193758
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4R,5S,7R,12R,16S)-14-ethyl-5,16-dimethoxy-12-methyl-14-azapentacyclo[10.3.3.14,7.01,11.02,7]nonadec-10-en-19-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C23H35NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJKCJBPWGFRMFO-FXGFHZKRSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.796 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.187 |
| Compound Name | (1S,2S,4R,5S,7R,12R,16S)-14-ethyl-5,16-dimethoxy-12-methyl-14-azapentacyclo[10.3.3.14,7.01,11.02,7]nonadec-10-en-19-one |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3943294000000006 |
| Inchi | InChI=1S/C23H35NO3/c1-5-24-13-21(2)10-8-19(27-4)23(14-24)17(21)7-6-9-22-12-16(26-3)15(20(22)25)11-18(22)23/h7,15-16,18-19H,5-6,8-14H2,1-4H3/t15-,16+,18-,19+,21+,22-,23-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@]3(C1)C2=CCC[C@@]45[C@H]3C[C@@H](C4=O)[C@H](C5)OC)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients