[(1S,3S,8S,9S,10S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 90683458
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| Compound Synonyms | CHEMBL3299151 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,8S,9S,10S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYTJPETYMIDGOV-IOXWVMHTSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.981 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.863 |
| Compound Name | [(1S,3S,8S,9S,10S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3821102000000005 |
| Inchi | InChI=1S/C20H26O7/c1-5-12(8-21)17(23)25-15-14-11(3)16(22)27-20(14,24)9-19-13(26-19)7-6-10(2)18(15,19)4/h5,10,13,15,21,24H,6-9H2,1-4H3/b12-5-/t10-,13+,15+,18-,19+,20-/m0/s1 |
| Smiles | C/C=C(/CO)\C(=O)O[C@@H]1C2=C(C(=O)O[C@]2(C[C@]34[C@]1([C@H](CC[C@H]3O4)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients