Serpendione
PubChem CID: 10450072
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| Compound Synonyms | Serpendione, methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate, methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo(9.3.0.03,7)tetradeca-3,8,12-triene-8-carboxylate, 330680-45-0 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IKRSVGORANVKEE-GFJBOOSXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Serpendione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1006970000000007 |
| Inchi | InChI=1S/C21H26O4/c1-11(2)14-9-19(23)21(4)10-16-12(3)18(22)8-15(16)13(20(24)25-5)6-7-17(14)21/h6,9,11,15,17H,7-8,10H2,1-5H3/b13-6+/t15-,17-,21-/m1/s1 |
| Smiles | CC1=C2C[C@@]3([C@H](C/C=C(\[C@H]2CC1=O)/C(=O)OC)C(=CC3=O)C(C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Serpens (Plant) Rel Props:Source_db:cmaup_ingredients