[(1R,2R,3R,5S,9S,10S,11S,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 145960558
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| Compound Synonyms | CHEMBL4163961 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,9S,10S,11S,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYNAYYIHBHBKEF-HNPPJCPASA-N |
| Fcsp3 | 0.7 |
| Logs | -2.786 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.365 |
| Compound Name | [(1R,2R,3R,5S,9S,10S,11S,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.100004 |
| Inchi | InChI=1S/C20H26O8/c1-6-8(2)16(22)26-11-7-10-9(3)17(23)27-12(10)13-18(4,24)14(21)15-20(13,28-15)19(11,5)25/h6,10-15,21,24-25H,3,7H2,1-2,4-5H3/b8-6-/t10-,11+,12-,13-,14+,15-,18-,19+,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]3[C@]([C@@H]([C@H]4[C@]3([C@]1(C)O)O4)O)(C)O)OC(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients