4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
Basic information
- CAS
92121-55-6- Standard SMILES
CC1=CC(=O)CC(C)(C)C1(O)CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C- InChIKey
XUKJTNSSWNXSQU-UHFFFAOYSA-N- Molecular formula
- C40H52O4
- Average molar mass
- 596.8 g/mol
- Monoisotopic mass
- 596.38656014
Names & identifiers
- Preferred name
- 4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
- IUPAC
- 4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
- English name
- amarouciaxanthin B
- Molecular formula
- C40H52O4
- Molecular weight
- 596.85
Names & synonyms
4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-oneSidnyaxanthinamarouciaxanthin B(3R,6'S)-7,8-Didehydro-7',8'-dihydro-3',8'-dioxo-β,ε-carotene-3,6'-diol(3R,6'S)-7,8-Didehydro-7',8'-dihydro-3,6'-dihydroxy-3',8'-dioxo-β,ε-caroteneβ,ε-Carotene, 7,8-didehydro-7',8'-dihydro-3,6'-dihydroxy-3',8'-dioxo-, (3R,6'S)-
Database identifiers
- CAS
92121-55-6- PubChem CID
- 6440922
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,480
Physicochemical properties
- Boiling point
- 755.5 · 755.5±60.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- pka
- 12.58 · 12.58±0.60(Predicted)
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