Kanshone F
PubChem CID: 636591
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| Compound Synonyms | Kanshone F, [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] 3-methylbutanoate, (1beta)-8-oxoaristol-9-en-1-yl 3-methylbutanoate, (1R,4R,5S,6S,7R)-1-isovaleryloxyaristol-9-en-8-one, 3-Methyl-butyric acid 1,1,7,7a-tetramethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydro-1H-cyclopropa[a]naphthalen-4-yl ester, butanoic acid, 3-methyl-, (1aR,4R,7R,7aR,7bS)-1a,2,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-2-oxo-1H-cyclopropa[a]naphthalen-4-yl ester, ((1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa(a)naphthalen-4-yl) 3-methylbutanoate, 3-Methyl-butyric acid 1,1,7,7a-tetramethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydro-1H-cyclopropa(a)naphthalen-4-yl ester, butanoic acid, 3-methyl-, (1aR,4R,7R,7aR,7bS)-1a,2,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-2-oxo-1H-cyclopropa(a)naphthalen-4-yl ester, 443128-66-3 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTYVAENMFGJFCK-JZPXUEKVSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.278 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.782 |
| Compound Name | Kanshone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0389333999999995 |
| Inchi | InChI=1S/C20H30O3/c1-11(2)9-16(22)23-15-8-7-12(3)20(6)13(15)10-14(21)17-18(20)19(17,4)5/h10-12,15,17-18H,7-9H2,1-6H3/t12-,15-,17-,18+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C)OC(=O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients