methyl (1S,1'R,2R,4'R,5'R,7R)-4-oxo-1'-pentanoyl-5'-propylspiro[3,8,9-trioxatricyclo[5.2.2.01,5]undec-5-ene-2,6'-bicyclo[2.2.2]oct-2-ene]-2'-carboxylate
PubChem CID: 134135336
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| Compound Synonyms | CHEMBL3904687 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,1'R,2R,4'R,5'R,7R)-4-oxo-1'-pentanoyl-5'-propylspiro[3,8,9-trioxatricyclo[5.2.2.01,5]undec-5-ene-2,6'-bicyclo[2.2.2]oct-2-ene]-2'-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSDJHYDFQDPPGS-FFBAMOOKSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.934 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.605 |
| Compound Name | methyl (1S,1'R,2R,4'R,5'R,7R)-4-oxo-1'-pentanoyl-5'-propylspiro[3,8,9-trioxatricyclo[5.2.2.01,5]undec-5-ene-2,6'-bicyclo[2.2.2]oct-2-ene]-2'-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.228948800000001 |
| Inchi | InChI=1S/C25H32O7/c1-4-6-8-20(26)23-11-9-15(13-18(23)21(27)29-3)17(7-5-2)25(23)24-12-10-16(31-32-24)14-19(24)22(28)30-25/h13-17H,4-12H2,1-3H3/t15-,16-,17-,23+,24+,25-/m1/s1 |
| Smiles | CCCCC(=O)[C@]12CC[C@H](C=C1C(=O)OC)[C@H]([C@]23[C@]45CC[C@H](C=C4C(=O)O3)OO5)CCC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients