(1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,16S,17R,18R)-11-ethyl-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
PubChem CID: 101076550
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,16S,17R,18R)-11-ethyl-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H39NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEOORLCKDHTOCS-SMCICNQZSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.607 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.42 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,16S,17R,18R)-11-ethyl-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.283 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 421.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9205836000000005 |
| Inchi | InChI=1S/C24H39NO5/c1-6-25-11-22(2)8-7-15(29-4)24-13-9-12-14(28-3)10-23(27,16(13)18(12)26)17(21(24)25)19(30-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients