[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163030601
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PABQXPPRKQRMTN-ICSFJGEMSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.555 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.771 |
| Compound Name | [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9617092000000014 |
| Inchi | InChI=1S/C26H36O8/c1-10-14(3)23(28)32-19-12-16(5)22(27)26(31-9)21(19)17(6)18(34-26)13-20(25(7,8)30)33-24(29)15(4)11-2/h10-12,18-21,30H,6,13H2,1-5,7-9H3/b14-10-,15-11-/t18-,19-,20+,21+,26+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C=C(C(=O)[C@@]2([C@H]1C(=C)[C@H](O2)C[C@@H](C(C)(C)O)OC(=O)/C(=C\C)/C)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients