Frondogenin
Basic information
- CAS
90706-52-8- Standard SMILES
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CCC23C(=O)O[C@@](C)(CCCC(C)C)[C@@H]13- InChIKey
WKDBZTLJGGVOGW-VDZAXMOLSA-N- Molecular formula
- C32H50O5
- Average molar mass
- 514.7 g/mol
- Monoisotopic mass
- 514.36582469
Names & identifiers
- Preferred name
- Frondogenin
- IUPAC
- [(2S,4R,5R,6S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
- English name
- (9β)-16α-Acetyloxy-3β,20-dihydroxy-5α-lanost-7-en-18-oic acid 18,20-lactone
- Molecular formula
- C32H50O5
- Molecular weight
- 514.75
Names & synonyms
90706-52-8FrondogeninDTXSID709202213-Hydroxy-18-oxo-18,20-epoxylanost-7-en-16-yl acetate(13xi)-3beta-Hydroxy-18-oxo-9beta,17alpha-18,20-epoxylanost-7-en-16alpha-yl acetate(9β)-16α-Acetyloxy-3β,20-dihydroxy-5α-lanost-7-en-18-oic acid 18,20-lactoneLanost-7-en-18-oic acid, 16-(acetyloxy)-3,20-dihydroxy-, γ-lactone, (3β,9β,16α)- (9CI)
Database identifiers
- CAS
90706-52-8- PubChem CID
- 185038
- DTXSID
DTXSID70920221
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 997
Physicochemical properties
- Boiling point
- 606.1 · 606.1±55.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 15.09 · 15.09±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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