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Anhydrolutein III

CAT: 0926-AAA75229-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA75229-01Size:5 mg
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CAS Number
752-29-4
Smiles
CC1=C (C (CC (C1) O) (C) C) C=CC (=CC=CC (=CC=CC=C (C) C=CC=C (C) C=CC2=C (C=CCC2 (C) C) C) C) C
Molecular Formula
C40H54O
Molecular Weight
550.9 g/mol
Controlled
No

Chemical Information

Anhydrolutein III
CAS Number752-29-4
PubChem CID11341854
IUPAC Name(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
Molecular FormulaC40H54O
Molecular Weight550.9
XLogP12
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count10
Heavy Atom Count41
Formal Charge0
Complexity1300
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=C/C2=C(C=CCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
InChIKey
BMQNSHDVIYZULR-FKKUPVFPSA-N
Chemical Structure
2D Structure
2D structure of Anhydrolutein III
CAS: 752-29-4
CID: 11341854
Formula: C40H54O
MW: 550.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.9
XLogP312
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count10
Exact Mass550.417466342
Monoisotopic Mass550.417466342
Topological Polar Surface Area20.2 Ų
Heavy Atom Count41
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count9
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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