[(1S,2R,4S,5S,9S,10S,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-4-yl] 3-methylbut-2-enoate
PubChem CID: 145971499
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| Compound Synonyms | CHEMBL4177088 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5S,9S,10S,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-4-yl] 3-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIBGZKFGFLBOPR-ZTFPFXEASA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1S,2R,4S,5S,9S,10S,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-4-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2042110000000013 |
| Inchi | InChI=1S/C20H24O7/c1-10(2)8-13(21)24-12-9-19(5,23)20-7-6-18(4,26-27-20)16(20)15-14(12)11(3)17(22)25-15/h6-8,12,14-16,23H,3,9H2,1-2,4-5H3/t12-,14-,15-,16-,18+,19+,20-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@H]1C[C@@]([C@]23C=C[C@]([C@@H]2[C@@H]4[C@H]1C(=C)C(=O)O4)(OO3)C)(C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients