(1S,2S,4R,5S,7R,12S,16S)-14-ethyl-5,16-dimethoxy-12-(methoxymethyl)-14-azapentacyclo[10.3.3.14,7.01,11.02,7]nonadec-10-en-19-one
PubChem CID: 162967808
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4R,5S,7R,12S,16S)-14-ethyl-5,16-dimethoxy-12-(methoxymethyl)-14-azapentacyclo[10.3.3.14,7.01,11.02,7]nonadec-10-en-19-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H37NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JIGBEEFQBURCMS-RQKDDVTJSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.763 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.153 |
| Compound Name | (1S,2S,4R,5S,7R,12S,16S)-14-ethyl-5,16-dimethoxy-12-(methoxymethyl)-14-azapentacyclo[10.3.3.14,7.01,11.02,7]nonadec-10-en-19-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 403.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 403.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0200906000000005 |
| Inchi | InChI=1S/C24H37NO4/c1-5-25-13-22(15-27-2)10-8-20(29-4)24(14-25)18(22)7-6-9-23-12-17(28-3)16(21(23)26)11-19(23)24/h7,16-17,19-20H,5-6,8-15H2,1-4H3/t16-,17+,19-,20+,22+,23-,24-/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)COC |
| 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