Heterolitin-F
PubChem CID: 6474888
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| Compound Synonyms | Heteroclitin F, Heterolitin-F, [(Z)-(2-methoxy-2-oxo-acetyl)-(2-methoxy-2-oxo-ethylidene)-dimethyl-[?]yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,5Z,7R,8R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C27H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZHLOZOCPVZWTE-NDSQVDMHSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.054 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.761 |
| Compound Name | Heterolitin-F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.820767400000002 |
| Inchi | InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9-/t14-,15-,21?,27+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1[C@@H]([C@@H](C/C(=C/C(=O)OC)/[C@]2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all