1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-hydroxy-2-methylbutanoate
PubChem CID: 54739952
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| Compound Synonyms | DTXSID40933202, 1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-hydroxy-2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4R,5R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C25H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRBGCYVAJRRQKP-QUVKUYSNSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.095 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.62 |
| Compound Name | 1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.724029400000002 |
| Inchi | InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11?,12-,14+,15?,16+,17+,18+,20+,22-,23+,24-,25-/m0/s1 |
| Smiles | CC[C@@](C)(C(=O)O[C@@H]1C2C([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients