Strychnilactone
PubChem CID: 10758312
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| Compound Synonyms | Strychnilactone, ethyl (2Z)-2-[(1S,2S,4R,5S,6S,7R)-7-hydroxy-5-(hydroxymethyl)-1,5-dimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]decan-8-ylidene]propanoate |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | ethyl (2Z)-2-[(1S,2S,4R,5S,6S,7R)-7-hydroxy-5-(hydroxymethyl)-1,5-dimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]decan-8-ylidene]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJDKZANFSFUDRP-UILVZOIHSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.584 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.857 |
| Compound Name | Strychnilactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0785126 |
| Inchi | InChI=1S/C17H24O6/c1-5-22-14(20)8(2)11-12(19)13-16(3,7-18)9-6-10(9)17(13,4)23-15(11)21/h9-10,12-13,18-19H,5-7H2,1-4H3/b11-8-/t9-,10+,12+,13-,16+,17+/m1/s1 |
| Smiles | CCOC(=O)/C(=C\1/[C@@H]([C@@H]2[C@@]([C@@H]3C[C@@H]3[C@@]2(OC1=O)C)(C)CO)O)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients