Calotropenol acetate
PubChem CID: 14140094
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| Compound Synonyms | Calotropenol acetate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | OEKBQFGXHADTCO-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | Calotropenol acetate |
| Description | Calotropenol acetate is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Calotropenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Calotropenol acetate can be found in fig, which makes calotropenol acetate a potential biomarker for the consumption of this food product. |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-3-yl) acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3 |
| Smiles | CC1CCC2(CCC3(C(C2C1=C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C |
| Xlogp | 9.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H52O2 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all