halocynthiaxanthin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 3
Total Number of Articles : 2
PubChem 11966451
Molecular Formula

C40H54O4

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@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C

InChI

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1

synonyms
  • Halocynthiaxanthin
  • (3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
  • 81306-52-7
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Properties
Property Value
MW 598.9 g/mol
HBD 2
HBA 4
Rotatable Bond Count 11
Exact Mass 598.40221020 g/mol
Monoisotopic Mass 598.40221020 g/mol
Heavy Atom Count 44
Isotope Atom Count 0
Atom Stereo Count 4
Covalent Unit Count 1
Complexity 1440
xlogp 8.8
Topological Polar Surface Area 70.1