Daphnilongeridine
PubChem CID: 46882262
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| Compound Synonyms | Daphnilongeridine, CHEMBL1078304, AKOS032948190 |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,5R,7R)-7-hydroxy-1,5-dimethyl-8-[2-[(1S,2R,3R,7R,13R,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C32H51NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQBLZPKBXFEWGF-YXXCWOAOSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.943 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.974 |
| Compound Name | Daphnilongeridine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 513.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 513.382 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 513.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.573130600000002 |
| Inchi | InChI=1S/C32H51NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-27,33,35H,7-17H2,1-6H3/t20-,21?,22?,23-,24-,25-,26?,27-,28+,29-,30+,31-,32+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2(C3CC[C@@]45C3N[C@H]1[C@@]2([C@@H]4CCC5)CCC6[C@]7(CC[C@H]([C@]6([C@@H](O7)O)C)OC(=O)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Subverticillatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all