Glaucolide K
PubChem CID: 11719358
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| Compound Synonyms | glaucolide K, [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate, ((1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo(9.3.0.02,4)tetradec-11-en-10-yl) 2-methylprop-2-enoate, CHEMBL516705, NCGC00488474-01, 868538-95-8 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C23H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMSAHFFESNPUAJ-SAHIIEOHSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.327 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.493 |
| Compound Name | Glaucolide K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.194900800000002 |
| Inchi | InChI=1S/C23H30O9/c1-11(2)21(26)30-17-9-12(3)16(29-14(5)25)7-8-23(6)20(32-23)19-18(17)15(22(27)31-19)10-28-13(4)24/h12,16-17,19-20H,1,7-10H2,2-6H3/t12-,16-,17-,19-,20+,23+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C2=C(C(=O)O[C@@H]2[C@@H]3[C@](O3)(CC[C@@H]1OC(=O)C)C)COC(=O)C)OC(=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients