[(1S,2S,3R,5R)-3-hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID: 44566548
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| Compound Synonyms | CHEMBL465976 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,3R,5R)-3-hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWXCADQDVNDWNH-VMIYVNOCSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -1.719 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.062 |
| Compound Name | [(1S,2S,3R,5R)-3-hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0415644000000013 |
| Inchi | InChI=1S/C21H30O9/c1-10(8-22)17-18(26)16(12(3)19(27)29-6)15(7-21(17,5)13(4)24)30-20(28)11(2)14(25)9-23/h14-18,22-26H,1-4,7-9H2,5-6H3/t14-,15-,16+,17?,18-,21-/m0/s1 |
| Smiles | C[C@]1(C[C@@H]([C@H]([C@@H](C1C(=C)CO)O)C(=C)C(=O)OC)OC(=O)C(=C)[C@H](CO)O)C(=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Spinosa (Plant) Rel Props:Source_db:npass_chem_all