CID 16394536
PubChem CID: 16394536
Connections displayed (default: 10).
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| Compound Synonyms | Songorine, 509-24-0, AKOS015955789 |
|---|---|
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,5S,7R,8R,9R,10S,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H31NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBOSLVQFGANWTL-QETRXZMCSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.718 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.73 |
| Compound Name | CID 16394536 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6834628000000005 |
| Inchi | InChI=1S/C22H31NO3/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/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15+,16+,17-,18-,19+,20-,21-,22?/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2C[C@@H]([C@@H]31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)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