[(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-2-methylbut-2-enoate
PubChem CID: 44179266
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| Compound Synonyms | [tetramethoxy-dimethyl-[(E)-2-methylbut-2-enoyl]oxy-[?]yl] (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| 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-8-[(E)-2-methylbut-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C33H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFXDDWNNHDACFM-KUZJHIPCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.787 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.188 |
| Compound Name | [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.149384227906978 |
| Inchi | InChI=1S/C33H40O10/c1-11-16(3)32(34)42-26-18(5)19(6)27(43-33(35)17(4)12-2)21-14-23-29(41-15-40-23)31(39-10)25(21)24-20(26)13-22(36-7)28(37-8)30(24)38-9/h11-14,18-19,26-27H,15H2,1-10H3/b16-11+,17-12+/t18-,19-,26-,27-/m1/s1 |
| Smiles | C/C=C(\C)/C(=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 | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients