Carotenoids
(1E,3E,5E,7E,9E,11E,13E,15Z)-1-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-16-(hydroxymethyl)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
Molecular Identity
Carotenoids
(1E,3E,5E,7E,9E,11E,13E,15Z)-1-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-16-(hydroxymethyl)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
PubChem CID: 11227325
2D Structure
Properties
C40H54O5
Molecular Formula
614.90
Molecular Weight
g/mol
614.3971
Exact Mass
Da
7.2
XLogP
Above Lipinski threshold
98
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
5
H-Bond Acceptors
1450
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)C=C2C(CC(CC2(C)O)O)(C)C)C)COIsomeric SMILES
SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)/C=C\2/[C@](C[C@H](CC2(C)C)O)(C)O)/C)/COSynonyms(12)
36-88-4CarotenoidCarotenoidsDTXSID601019103Carotenoids (NOS)Carotenes and CarotenoidsRefChem:918091CHEBI:23044(1E,3E,5E,7E,9E,11E,13E,15Z)-1-((2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-16-(hydroxymethyl)-18-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-oneCarotenesCHEMBL499737LMPR01070399
Data from PubChem (NCBI)
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