Delcosine
PubChem CID: 120726
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| Compound Synonyms | Delcosine, 545-56-2, 20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,7,8,14-tetrol, DTXSID80929083, BMZNJVXOLCBDPZ-UHFFFAOYSA-N, Aconitane-1,7,8,14-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1.alpha.,6.beta.,14.alpha.,16.beta.)-, 1356-55-4, 20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,7,8,14-tetrol # |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C24H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMZNJVXOLCBDPZ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.236 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.522 |
| Compound Name | Delcosine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 453.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6165712000000014 |
| Inchi | InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all