[(1R,2S,4R,5S,6S,10S,11R,12R,13R,14R,15R)-5,6,11,14,15-pentahydroxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] acetate
PubChem CID: 156017978
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| Compound Synonyms | CHEMBL4645114, [(1R,2S,4R,5S,6S,10S,11R,12R,13R,14R,15R)-5,6,11,14,15-pentahydroxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] acetate |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,5S,6S,10S,11R,12R,13R,14R,15R)-5,6,11,14,15-pentahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C22H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFQLVSYAEOZZDE-NDAJKOBASA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.819 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.052 |
| Compound Name | [(1R,2S,4R,5S,6S,10S,11R,12R,13R,14R,15R)-5,6,11,14,15-pentahydroxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3731264000000005 |
| Inchi | InChI=1S/C22H30O10/c1-8(2)20(28)15(26)13-17-19(7-23,32-17)18(27)22(30)12(6-9(3)14(22)25)21(13,29)10(4)16(20)31-11(5)24/h6,10,12-13,15-18,23,26-30H,1,7H2,2-5H3/t10-,12+,13-,15-,16-,17+,18-,19+,20-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4([C@H]2O4)CO)O)O)C)O)O)(C(=C)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients