[(1S,3R,8S,9S,10S,13R)-3-methoxy-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: 90683457
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| Compound Synonyms | CHEMBL3299150 |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3R,8S,9S,10S,13R)-3-methoxy-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 | 1.3 |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIJKHXZNXMZGBW-KAFYOKIGSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.582 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.836 |
| Compound Name | [(1S,3R,8S,9S,10S,13R)-3-methoxy-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 | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.736977600000001 |
| Inchi | InChI=1S/C21H28O7/c1-6-13(9-22)18(24)26-16-15-12(3)17(23)28-21(15,25-5)10-20-14(27-20)8-7-11(2)19(16,20)4/h6,11,14,16,22H,7-10H2,1-5H3/b13-6-/t11-,14+,16+,19-,20+,21+/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)OC)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