aspochalasin D
PubChem CID: 44575564
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| Compound Synonyms | aspochalasin D, CHEMBL479328 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3E,5R,6S,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCIKKGSNXSCKCP-QYNSZGEFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.349 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.222 |
| Compound Name | aspochalasin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.257 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 401.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8607914000000005 |
| Inchi | InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@@H]([C@@H](/C=C/C3=O)O)O)\C)C=C1C)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients