11beta-Hydroxygedunin
PubChem CID: 16086555
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| Compound Synonyms | 11beta-hydroxygedunin, ((1S,2R,4S,7S,8S,10S,11R,12S,17R,19R)-7-(furan-3-yl)-10-hydroxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo(9.8.0.02,4.02,8.012,17)nonadec-13-en-19-yl) acetate, [(1S,2R,4S,7S,8S,10S,11R,12S,17R,19R)-7-(furan-3-yl)-10-hydroxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate, 11b-Hydroxygedunin, CHEMBL462806, 913092-22-5 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | CJCDIECVGAPJFT-ZINBXAAWSA-N |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | 11beta-Hydroxygedunin |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,7S,8S,10S,11R,12S,17R,19R)-7-(furan-3-yl)-10-hydroxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate |
| Total Atom Stereocenter Count | 10.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H34O8/c1-14(29)34-19-11-17-24(2,3)18(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,36-22)27(19,20)6/h7-10,13,16-17,19-22,30H,11-12H2,1-6H3/t16-,17-,19+,20+,21-,22+,25-,26-,27+,28+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(C[C@@H]3O)C)C6=COC=C6)C)C |
| Xlogp | 3.1 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H34O8 |
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