[(1R,3S,4R,6R)-3-acetyloxy-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 46881271
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1088331 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,4R,6R)-3-acetyloxy-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVXHJNWLSXMTBN-CABOIKOWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.746 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.02 |
| Compound Name | [(1R,3S,4R,6R)-3-acetyloxy-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.1261696000000025 |
| Inchi | InChI=1S/C27H40O9/c1-10-14(3)24(30)34-19(13-20(29)26(7,8)32)16(5)18-12-21-27(9,36-21)23(22(18)33-17(6)28)35-25(31)15(4)11-2/h10-11,18-23,29,32H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19?,20?,21-,22+,23?,27-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1[C@H]([C@H](C[C@@H]2[C@]1(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)/C(=C\C)/C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all