Ananolignan F
PubChem CID: 53262900
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| Compound Synonyms | Ananolignan F, CHEBI:67443, (5R,6S,7R,8R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-5,8-diyl diacetate, ((8R,9S,10R,11R)-8-acetyloxy-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-11-yl) acetate, (5R,6S,7R,8R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo(3',4')cycloocta(1',2':4,5)benzo(1,2-d)(1,3)dioxole-5,8-diyl diacetate, [(8R,9S,10R,11R)-8-acetyloxy-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-11-yl] acetate, CHEMBL1782114, Q27135911 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,10R,11R)-8-acetyloxy-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-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFBLYFBBLCKNMR-LPWDXZGXSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.153 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.994 |
| Compound Name | Ananolignan F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.306066600000001 |
| Inchi | InChI=1S/C27H32O10/c1-12-13(2)23(37-15(4)29)17-10-19-25(35-11-34-19)27(33-8)21(17)20-16(22(12)36-14(3)28)9-18(30-5)24(31-6)26(20)32-7/h9-10,12-13,22-23H,11H2,1-8H3/t12-,13+,22+,23+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1OC(=O)C)OCO4)OC)OC)OC)OC)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients