Deltatsine
PubChem CID: 185185
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| Compound Synonyms | Deltatsine, 92631-66-8, 11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol, Aconitane-1,7,14-triol, 20-ethyl-6,8,16-trimethoxy-4-(methoxymethyl)-,(1alpha,6beta,14alpha,16beta)-, Deletatsine, 11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,9,16-triol, DTXSID70919039, SDA63166, 20-ethyl-6,8,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,14-triol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H41NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUMVRGDGUZROMJ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.126 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.885 |
| Compound Name | Deltatsine |
| 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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9777386000000021 |
| Inchi | InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(33-5,17(14)18(13)28)25(29,21(24)26)20(32-4)19(22)24/h13-21,27-29H,6-12H2,1-5H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients