(1S,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
PubChem CID: 101625137
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C24H39NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJKCJRMDRQXXHH-FCXNFKKQSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.543 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.321 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 437.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.351977400000001 |
| Inchi | InChI=1S/C24H39NO6/c1-6-25-11-21(2)8-7-15(30-4)23-13-9-12-14(29-3)10-22(27,16(13)17(12)26)24(28,20(23)25)19(31-5)18(21)23/h12-20,26-28H,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@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients