(16S)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one
PubChem CID: 5321444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16S)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWJLOJZDBLDKSA-DWOQJYHUSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.426 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.314 |
| Compound Name | (16S)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 311.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.942635 |
| Inchi | InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11?,12?,14?,15?,16?,17?,18?,19?,20-/m0/s1 |
| Smiles | CC12CCCC34C1[C@]5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients