(2R,3R,6S,8R,13S,17R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
PubChem CID: 5315807
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| Topological Polar Surface Area | 80.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,6S,8R,13S,17R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C25H41NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBODJJZRZFZBBD-ISYHQGQGSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (2R,3R,6S,8R,13S,17R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.293 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 451.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 451.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5463448000000017 |
| Inchi | InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13?,14-,15+,16?,17-,18?,19?,20?,21-,22?,23+,24-,25?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@]5(C[C@@H](C6C[C@@H]4[C@@H]5C6O)OC)O)OC)OC)COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients