[9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5917065
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| Compound Synonyms | 20071-52-7, CHEMBL1970646, NSC114570, NSC-114570 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H25ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKXZLEVGQXDZEP-VMPITWQZSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.733 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.746 |
| Compound Name | [9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.124 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3861630000000007 |
| Inchi | InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients