[(8R,9S,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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: 44179426
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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 | 7.0 |
| Molecular Formula | C36H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBSWLXGUWZWWCH-GNDZSXELSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.393 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.086 |
| Compound Name | [(8R,9S,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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 | 630.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.796143217391306 |
| Inchi | InChI=1S/C36H38O10/c1-8-19(2)36(39)46-32-21(4)20(3)31(45-27(37)15-14-22-12-10-9-11-13-22)24-17-26-34(44-18-43-26)35(42-7)29(24)28-23(32)16-25(40-5)33(41-6)30(28)38/h8-17,20-21,31-32,38H,18H2,1-7H3/b15-14+,19-8-/t20-,21+,31-,32-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)O)OC)OCO3)OC(=O)/C=C/C5=CC=CC=C5)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients