(1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
PubChem CID: 101712277
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C22H35NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODNTXQGOONHNGW-GVRSZGDHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.497 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.284 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 409.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4124426000000012 |
| Inchi | InChI=1S/C22H35NO6/c1-3-23-9-19(10-24)5-4-15(25)22-12-6-11-13(29-2)7-20(27,16(12)17(11)26)21(28,18(22)23)8-14(19)22/h11-18,24-28H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,16-,17+,18-,19+,20-,21-,22-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Pirifera (Plant) Rel Props:Source_db:cmaup_ingredients