[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-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] acetate
PubChem CID: 162845002
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-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] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMWQDARBZFGXNB-BCFLBACPSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.631 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.835 |
| Compound Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-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] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8262696000000025 |
| Inchi | InChI=1S/C30H36O10/c1-10-14(2)24(32)23-17-11-19(34-6)26(35-7)28(36-8)21(17)22-18(12-20-27(29(22)37-9)39-13-38-20)25(40-16(4)31)15(3)30(23,5)33/h10-12,15,23,25,33H,13H2,1-9H3/b14-10-/t15-,23+,25+,30-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OCO4)OC)OC)OC)OC |
| 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