Cipadesin K
PubChem CID: 46918556
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| Compound Synonyms | Cipadesin K, ((1R,2R,5S,6S,9R,11S,12S,13S,14R,17R,18R,20S,21R)-18,20-diacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo(12.6.1.02,12.05,11.09,11.017,21)henicosan-13-yl) 2-methylbutanoate, [(1R,2R,5S,6S,9R,11S,12S,13S,14R,17R,18R,20S,21R)-18,20-diacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-13-yl] 2-methylbutanoate, CHEMBL1215108 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| 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)-18,20-diacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-13-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C35H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXLJFWSIRHRKEI-HINHAAGSSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -5.466 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.025 |
| Compound Name | Cipadesin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.285035182608696 |
| Inchi | InChI=1S/C35H46O11/c1-9-17(2)29(38)45-27-24-25-31(5,16-41-24)22(42-18(3)36)14-23(43-19(4)37)33(25,7)21-10-12-32(6)26(20-11-13-40-15-20)44-30(39)28-35(32,46-28)34(21,27)8/h11,13,15,17,21-28H,9-10,12,14,16H2,1-8H3/t17?,21-,22-,23+,24-,25+,26+,27-,28+,31-,32+,33+,34+,35+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1([C@@]56[C@@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C)C)OC(=O)C)OC(=O)C)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