[(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
PubChem CID: 45267495
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| Compound Synonyms | CHEMBL538371 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;npass_chem_all;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]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C31H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUKCHGGUYYPBRQ-IWDOIMSMSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -5.907 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.234 |
| Compound Name | [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.466243200000003 |
| Inchi | InChI=1S/C31H38O9/c1-10-15(3)26(33)23-16(4)17(5)27(40-22(32)11-2)19-13-21-29(39-14-38-21)31(37-9)25(19)24-18(23)12-20(34-6)28(35-7)30(24)36-8/h10,12-13,16-17,23,27H,11,14H2,1-9H3/b15-10+/t16-,17-,23-,27-/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)C(=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;npass_chem_all