[(8R,9S,10S,11S)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-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: 44567619
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| Compound Synonyms | CHEMBL464501 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,10S,11S)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-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 | 4.0 |
| Molecular Formula | C30H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHEFJFKRWXSOLG-XKIHEKSBSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.135 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.785 |
| Compound Name | [(8R,9S,10S,11S)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-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 | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.54534876585366 |
| Inchi | InChI=1S/C30H36O11/c1-10-14(2)29(32)41-28-18-12-19(34-6)24(35-7)26(36-8)22(18)21-17(11-20-25(27(21)37-9)39-13-38-20)23(40-16(4)31)15(3)30(28,5)33/h10-12,15,23,28,33H,13H2,1-9H3/b14-10-/t15-,23-,28+,30-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)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 Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients