Deoxylimonol
Basic information
- CAS
83991-64-4- Standard SMILES
CC1(C)O[C@H]2CC(=O)OCC23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)[C@H](O)C[C@@H]13- InChIKey
VNNZUOXOSGRYOD-PAAQMEKRSA-N- Molecular formula
- C26H32O7
- Average molar mass
- 456.5 g/mol
- Monoisotopic mass
- 456.21480336
Overview
lipophilic substance found in human feces; RN given refers to (7alpha)-isomer;
Names & identifiers
- Preferred name
- Deoxylimonol
- IUPAC
- (1S,7S,10R,12R,13R,18R,19R)-18-(furan-3-yl)-12-hydroxy-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,16-dione
- English name
- deoxylimonol
- Molecular formula
- C26H32O7
- Molecular weight
- 456.53
Names & synonyms
Deoxy-alpha-limonolDeoxylimonol83991-64-4Limonol, deoxy-Limonoic acid, 14,15-deepoxy-14,15-didehydro-7-deoxo-7-hydroxy-, 3,19:16,17-dilactone, (7alpha)-RefChem:131963(1S,7S,10R,12R,13R,18R,19R)-18-(furan-3-yl)-12-hydroxy-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,16-dioneDTXSID101004252(1R,4bR,5R,6aR,8aS,12bS,14aR)-1-(Furan-3-yl)-5-hydroxy-4b,7,7,14a-tetramethyl-1,4b,5,6,6a,7,8a,9,12b,13,14,14a-dodecahydro-3H,10H,12H-pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[2,1-c]pyran-3,10-dione1-(Furan-3-yl)-5-hydroxy-4b,7,7,14a-tetramethyl-1,4b,5,6,6a,7,8a,9,12b,13,14,14a-dodecahydro-3H,10H,12H-pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[2,1-c]pyran-3,10-dione4H,6H,11H-Pyrano[4'',3'':5',6']naphtho[1',2':3,4]furo[3,2-c]pyran-4,11-dione, 9-(3-furanyl)-1,2a,3,6b,7,8,8a,9,12b,13,14,14a-dodecahydro-13-hydroxy-1,1,8a,12b-tetramethyl-, (2aS,6aR,6bS,8aR,9R,12bR,13R,14aR)-
Database identifiers
- CAS
83991-64-4
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 926
Physicochemical properties
- Boiling point
- 661.7 · 661.7±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 14.31 · 14.31±0.70(Predicted)
Chemistry & industry
Applications
DescriptionDeoxylimonol is a lipophilic substance found in human feces.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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