[(1S,2S,3S,4R,6R)-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 11641291
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| Compound Synonyms | CHEMBL496648 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,3S,4R,6R)-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBFROGMXPDZSOT-QMTJVUFESA-N |
| Fcsp3 | 0.68 |
| Logs | -2.732 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.103 |
| Compound Name | [(1S,2S,3S,4R,6R)-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.632140200000001 |
| Inchi | InChI=1S/C25H38O8/c1-9-13(3)22(28)31-17(12-18(26)24(6,7)30)15(5)16-11-19-25(8,33-19)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-21,26-27,30H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18?,19-,20+,21+,25-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](C[C@@H]2[C@]([C@H]1O)(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)/C(=C\C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients