[(1R,2S,3S,4R,6R)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-1-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 11606209
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL526372 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,3S,4R,6R)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-1-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDHPYZZQDWEOOD-MHUMDPDQSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.218 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.762 |
| Compound Name | [(1R,2S,3S,4R,6R)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-1-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.642579600000001 |
| Inchi | InChI=1S/C30H42O8/c1-11-16(4)26(31)34-21(15-22-29(8,9)37-22)19(7)20-14-23-30(10,38-23)25(36-28(33)18(6)13-3)24(20)35-27(32)17(5)12-2/h11-13,20-25H,7,14-15H2,1-6,8-10H3/b16-11-,17-12-,18-13-/t20-,21?,22?,23-,24+,25+,30-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](C[C@@H]2[C@]([C@H]1OC(=O)/C(=C\C)/C)(O2)C)C(=C)C(CC3C(O3)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients