Karacolidine
PubChem CID: 5318777
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| Compound Synonyms | Karacolidine, CHEBI:229149, (2S,5S,6S,8S,9R,13R,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol |
|---|---|
| Topological Polar Surface Area | 93.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,5S,6S,8S,9R,13R,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H35NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFSQFYVYGQKXRF-NVIQIUFPSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.835 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.962 |
| Compound Name | Karacolidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 393.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 393.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1541488 |
| Inchi | InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-14(19)7-12(18(22)23)20(26)9-13(28-3)11-8-21(22,27)17(20)16(11)25/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13+,14-,15?,16?,17?,18?,19+,20+,21+,22?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@]4(C5C6O)O)OC)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients