(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
PubChem CID: 101713176
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C24H39NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUJPMGBYYYNBII-OGVVJMRYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.696 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.989 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 405.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4387898000000012 |
| Inchi | InChI=1S/C24H39NO4/c1-6-25-12-22(2)8-7-18(28-4)24-14-9-13-16(27-3)11-23(29-5,19(14)20(13)26)15(21(24)25)10-17(22)24/h13-21,26H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23+,24-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients