(4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
PubChem CID: 157010021
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| Compound Synonyms | Spirosta-3,5-diene |
|---|---|
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | YEQBGJNMHDZXRG-SXPVLPHSSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | SPIROSTA-3-5-DIENE |
| Heavy Atom Count | 29.0 |
| Compound Name | (4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane] |
| Description | Spirosta-3,5-diene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Spirosta-3,5-diene can be found in fenugreek, which makes spirosta-3,5-diene a potential biomarker for the consumption of this food product. |
| Exact Mass | 396.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.303 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 396.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane] |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC=C5)C)C)O[C@]16CCC(CO6)C |
| Xlogp | 6.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H40O2 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all