Cipadesin J
PubChem CID: 46918555
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| Compound Synonyms | Cipadesin J, ((1R,2R,5S,6S,9R,11S,12S,13S,14R,17R,18R,20S,21R)-20-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo(12.6.1.02,12.05,11.09,11.017,21)henicosan-18-yl) acetate, [(1R,2R,5S,6S,9R,11S,12S,13S,14R,17R,18R,20S,21R)-20-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] acetate, CHEMBL1215107 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,5S,6S,9R,11S,12S,13S,14R,17R,18R,20S,21R)-20-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVAGOWFLIUIEFT-LAFZNRGESA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.027 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.549 |
| Compound Name | Cipadesin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.798468800000002 |
| Inchi | InChI=1S/C30H38O10/c1-14(31)37-18-11-19(38-15(2)32)28(5)17-7-9-27(4)23(16-8-10-35-12-16)39-25(34)24-30(27,40-24)29(17,6)22(33)20-21(28)26(18,3)13-36-20/h8,10,12,17-24,33H,7,9,11,13H2,1-6H3/t17-,18-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+,30+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](OC(=O)[C@H]5[C@]4([C@@]3([C@@H]([C@H]6[C@H]2[C@@]1(CO6)C)O)C)O5)C7=COC=C7)C)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients