[(1S,3S,8E,10R,12S,16S)-16-hydroxy-5-(methoxymethyl)-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155551764
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| Compound Synonyms | CHEMBL4542714 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3S,8E,10R,12S,16S)-16-hydroxy-5-(methoxymethyl)-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMDOFUYRRPBLFI-JELGWHMFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.53 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.994 |
| Compound Name | [(1S,3S,8E,10R,12S,16S)-16-hydroxy-5-(methoxymethyl)-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.0424722000000006 |
| Inchi | InChI=1S/C21H26O8/c1-5-11(2)18(23)27-14-8-21-10-26-15(17(21)22)7-20(3,29-21)6-13-16(14)12(9-25-4)19(24)28-13/h5-6,14-15,17,22H,7-10H2,1-4H3/b11-5+,13-6+/t14-,15-,17-,20-,21-/m0/s1 |
| Smiles | C/C=C(\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)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Source_db:cmaup_ingredients