[(1S,3S,8E,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] 2-methylprop-2-enoate
PubChem CID: 155525021
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| Compound Synonyms | CHEMBL4455561 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3S,8E,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXLJUCKPPFMGMO-MQBSSZODSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.81 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.954 |
| Compound Name | [(1S,3S,8E,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9371668000000013 |
| Inchi | InChI=1S/C21H24O9/c1-10(2)18(24)28-14-7-21-9-27-15(17(21)23)6-20(4,30-21)5-13-16(14)12(19(25)29-13)8-26-11(3)22/h5,14-15,17,23H,1,6-9H2,2-4H3/b13-5+/t14-,15-,17-,20-,21-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@]23CO[C@H]([C@@H]2O)C[C@@](O3)(/C=C/4\C1=C(C(=O)O4)COC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Source_db:cmaup_ingredients