Cipadesin N
PubChem CID: 46918645
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| Compound Synonyms | Cipadesin N, ((1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-14-yl) 2-methylbutanoate, [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate, CHEMBL1215111 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C32H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDFITJJRJNQVKR-MHRNCSRTSA-N |
| Fcsp3 | 0.6875 |
| Logs | -5.263 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.292 |
| Compound Name | Cipadesin N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.107653702439025 |
| Inchi | InChI=1S/C32H42O9/c1-8-17(2)26(35)41-28-29(3,4)22(14-23(33)38-7)31(6)20-9-11-30(5)21(19(20)15-32(28,37)27(31)36)13-24(34)40-25(30)18-10-12-39-16-18/h10,12,16-17,20,22,25,28,37H,8-9,11,13-15H2,1-7H3/t17?,20-,22-,25-,28-,30+,31+,32-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@@]2(CC3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients