(1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol
PubChem CID: 163085430
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C25H41NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQEABNIOXCZHOW-UIMAUDTQSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.552 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.657 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 467.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.034388200000001 |
| Inchi | InChI=1S/C25H41NO7/c1-6-26-10-23(11-30-2)15(27)8-16(32-4)25-13-7-12-14(31-3)9-24(29,17(13)19(12)28)18(22(25)26)20(33-5)21(23)25/h12-22,27-29H,6-11H2,1-5H3/t12-,13-,14+,15-,16+,17-,18+,19+,20+,21-,22-,23+,24-,25+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[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)O)COC |
| Nring | 6.0 |
| 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