[(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate
PubChem CID: 72705257
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| Compound Synonyms | CHEMBL2431474 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMVVVAYHDYFDNY-JNPZDDRKSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4810508482758626 |
| Inchi | InChI=1S/C22H24O7/c1-18-12-27-17(25)20(18,3)16(28-15(24)13-7-5-4-6-8-13)21-11-14(23)29-19(21,2)9-10-22(18,21)26/h4-8,16,26H,9-12H2,1-3H3/t16-,18-,19+,20+,21-,22+/m1/s1 |
| Smiles | C[C@]12CC[C@]3([C@]1(CC(=O)O2)[C@@H]([C@@]4([C@]3(COC4=O)C)C)OC(=O)C5=CC=CC=C5)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients