CID 5315541
PubChem CID: 5315541
Connections displayed (default: 10).
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| Compound Synonyms | Bullatine A, 1354-84-3, HY-N5025, MS-25263, CS-0032097, G17049 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | OVXLNQAYPUEDSI-TZCFEFNFSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | CID 5315541 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 343.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,11R,14S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.396868200000001 |
| Inchi | InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17?,18?,19-,20+,21?,22?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCCC34[C@@H]2CC(C31)C56C4[C@H](C(CC5)C(=C)[C@H]6O)O)C |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H33NO2 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients