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Molecule record

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

C40H52O4

596.85 g/mol

Loading structure

Molecular properties

Formula
C40H52O4
Molar mass
596.85 g·mol−1
Exact mass
596.3866 Da
15
PubChem CID
5281224

Functional groups

Alcohol
Alkane / alkyl carbon
Alkene
Ketone

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (3S,3'S)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
  • (3S,3'S)-Astaxanthin
  • 207-451-4
  • 231-424-6
  • 3,3'-Dihydroxy-beta-carotene-4,4'-dione
  • 472-61-7
  • 8XPW32PR7I
  • AstaREAL
Show all 24 synonyms
  • Astaxanthin
  • Astaxanthine
  • BioAstin
  • CHEBI:40968
  • Carophyll Pink
  • DTXCID101323822
  • DTXSID00893777
  • E9AI950EAH
  • MFCD00672621
  • NSC-635689
  • Natupink
  • Ovoester
  • RefChem:115249
  • UNII-8XPW32PR7I
  • all-trans-Astaxanthin
  • beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-

Structure identifiers

Canonical SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
Isomeric SMILES
CC1=C(C(C[C@@H](C1=O)O)(C)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](CC2(C)C)O)C)\C)\C)/C)/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/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
InChIKey
MQZIGYBFDRPAKN-UWFIBFSHSA-N
PubChem CID
5281224

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record