[(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 44179425
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| Compound Synonyms | (tetramethoxy-dimethyl-propanoyloxy-[?]yl) (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C31H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTKZCBGTFRTOHM-YWBQJDOZSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -5.681 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.945 |
| Compound Name | [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.53812236585366 |
| Inchi | InChI=1S/C31H38O10/c1-10-15(3)31(33)41-26-17(5)16(4)25(40-22(32)11-2)19-13-21-28(39-14-38-21)30(37-9)24(19)23-18(26)12-20(34-6)27(35-7)29(23)36-8/h10,12-13,16-17,25-26H,11,14H2,1-9H3/b15-10-/t16-,17-,25-,26-/m1/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]([C@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)/C(=C\C)/C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients