[(1R,3R,4R,6R)-4-[(3R,5R)-5-hydroxy-6-methoxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162899972
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3R,4R,6R)-4-[(3R,5R)-5-hydroxy-6-methoxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C26H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPBNTGONBVFRDJ-DPBVDKGESA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.785 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.863 |
| Compound Name | [(1R,3R,4R,6R)-4-[(3R,5R)-5-hydroxy-6-methoxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.251708400000002 |
| Inchi | InChI=1S/C26H38O8/c1-10-14(3)23(29)32-18(13-19(27)25(6,7)31-9)16(5)17-12-20-26(8,34-20)22(28)21(17)33-24(30)15(4)11-2/h10-11,17-21,27H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t17-,18-,19-,20-,21-,26-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H](C[C@@H]2[C@](C1=O)(O2)C)C(=C)[C@@H](C[C@H](C(C)(C)OC)O)OC(=O)/C(=C\C)/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