(6S)-6-hydroxy-3-{18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,4,4-trimethylcyclohex-2-en-1-one

• ChemBase ID: 125964
• Molecular Formular: C40H52O4
• Molecular Mass: 596.83848
• Monoisotopic Mass: 596.38656014
• SMILES: O=C1C(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@@H](O)CC2(C)C)C)\C)\C)/C)/C)C(C)(C)C[C@@H]1O)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C
• InChI: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/t35-,36-/m0/s1
• InChIKey: MQZIGYBFDRPAKN-ZPGRZCPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-hydroxy-3-{18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,4,4-trimethylcyclohex-2-en-1-one; (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
• IUPAC Traditional name: (6S)-6-hydroxy-3-{18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,4,4-trimethylcyclohex-2-en-1-one; astaxanthin
• Synonyms: 3,3'-dihydroxy-?-carotene-4,4'-dione; Astaxanthin (6CI); β-Carotene-4,4'-dione, 3,3'-dihydroxy-, all-trans- (8CI); (3S,3'S)-Astaxanthin; (3S,3'S)-all-trans-Astaxanthin; (S,S)-Astaxanthin; Aquasta; AstaREAL; AstaXin; Astared; Astaxanthin, all-trans-; Astots 10O; Astots 5O; BioAstin; BioAstin oleoresin; Carophyll Pink; Lucantin Pink; NatuRose; Natupink; Ovoester; all-trans-Astaxanthin; trans-Astaxanthin; Astaxanthin

Database IDs

• CAS Number: 472-61-7
• PubChem SID: 162220307
• PubChem CID: 5281224
• CHEBI ID: 40968
• CHEMBL: 445751
• Chemspider ID: 4444636
• Unique Ingredient Identifier: 8XPW32PR7I
• Wikipedia Title: Astaxanthin

CALCULATED PROPERTIES

• Acid pKa: 13.071698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.047382
• LogD (pH = 7.4): 8.047381
• Log P: 8.047382
• Molar Refractivity: 195.9826 cm^3
• Polarizability: 71.7522 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 30 g/L in DCM; 10 g/L in CHCl₃; 0.5 g/L in DMSO; 0.2 g/L in acetone
• Apperance: red solid powder
• Melting Point: 216°C
• Boiling Point: 774°C
• Density: 1.071 g/mL

Product Information

• Purity: 97%