CID 6713970
PubChem CID: 6713970
Connections displayed (default: 10).
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| Compound Synonyms | Napelline, Prestwick_178, HMS1570I21, 5008-52-6 |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S,7R,8R,10R,13R,16S)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZAZKLKDEOMJBJ-KSCSQDNTSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.831 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.234 |
| Compound Name | CID 6713970 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7715620000000003 |
| Inchi | InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15?,16?,17-,18+,19+,20-,21-,22?/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@H]1C(CC23)[C@]56C4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C |
| 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