Fuziline
PubChem CID: 102004854
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| Compound Synonyms | Fuziline, 80665-72-1, AKOS037514649, (1S,2R,3R,4S,5S,6R,7S,8R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]nonadecane-4,7,8,16-tetrol, (1S,2R,3R,4S,5S,6R,7S,8R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-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 | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6R,7S,8R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C24H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPECZWKKKKZPPP-NIYPSSDPSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.552 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.653 |
| Compound Name | Fuziline |
| 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 | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6669712000000012 |
| Inchi | InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15?,16-,17+,18-,19+,20+,21-,22-,23-,24+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6O)[C@H]([C@@H]5O)OC)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 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients