(1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-[(S)-methylsulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione
PubChem CID: 10364100
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| Compound Synonyms | CHEMBL460334 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-[(S)-methylsulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H24O7S |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBOCKXJDIJBMIP-QLNKURTRSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.059 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.029 |
| Compound Name | (1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-[(S)-methylsulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.124 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.916226400000001 |
| Inchi | InChI=1S/C20H24O7S/c1-17-6-5-7-18(2)13(17)12(26-16(18)22)14-20(27-14)10(17)8-11(21)25-15(20)19(3,23)9-28(4)24/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17+,18-,19-,20-,28-/m0/s1 |
| Smiles | C[C@]12CC=C[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5(C2=CC(=O)O[C@@H]5[C@](C)(C[S@@](=O)C)O)O4)OC3=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients