[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID: 11474825
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| 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 | [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGUYAMCTGOJAHQ-GQEGKNDZSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.858 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.639 |
| Compound Name | [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8640048000000011 |
| Inchi | InChI=1S/C20H24O8/c1-8(4-5-21)17(23)26-10-6-20(7-25-20)12-13(19(3)16(28-19)14(12)22)15-11(10)9(2)18(24)27-15/h4,10-16,21-22H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1 |
| Smiles | C/C(=C\CO)/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]3[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H]([C@H]3O)O5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients