[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] 3-methylbut-2-enoate
PubChem CID: 145978860
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| Compound Synonyms | CHEMBL4176509 |
|---|---|
| Topological Polar Surface Area | 97.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXTPQYQXLHOUBW-UGNLWFMXSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.333 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.065 |
| Compound Name | [(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7695110000000005 |
| Inchi | InChI=1S/C20H24O7/c1-8(2)6-12(21)24-11-7-10-9(3)17(22)25-13(10)14-18(4)15(26-18)16-20(14,27-16)19(11,5)23/h6,10-11,13-16,23H,3,7H2,1-2,4-5H3/t10-,11+,13-,14-,15-,16+,18+,19+,20-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]3[C@@]4([C@@H](O4)[C@@H]5[C@@]3([C@]1(C)O)O5)C)OC(=O)C2=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients