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3'-Hydroxyechinenone

CAT: 0926-EAA48136-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-EAA48136-01Size:5 mg
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CAS Number
4481-36-1
Smiles
CC1=C (C (CCC1) (C) C) C=CC (=CC=CC (=CC=CC=C (C) C=CC=C (C) C=CC2=C (C (=O) C (CC2 (C) C) O) C) C) C
Molecular Formula
C40H54O2
Molecular Weight
566.9 g/mol
Controlled
No

Chemical Information

3'-Hydroxyechinenone

3'-hydroxyechinenone is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 3'. Found in cyanobacteria. It has a role as a cofactor, a biological pigment and a bacterial metabolite. It is a carotenone, a secondary alcohol and an enone. It is functionally related to an echinenone.

CAS Number4481-36-1
PubChem CID16061233
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-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
Molecular FormulaC40H54O2
Molecular Weight566.9
XLogP11.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity1330
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(=O)CCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1
InChIKey
ZRCXVNZZDQGBQT-BANQPSJHSA-N
Chemical Structure
2D Structure
2D structure of 3'-Hydroxyechinenone
CAS: 4481-36-1
CID: 16061233
Formula: C40H54O2
MW: 566.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.9
XLogP311.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass566.412380961
Monoisotopic Mass566.412380961
Topological Polar Surface Area37.3 Ų
Heavy Atom Count42
Formal Charge0
Complexity1330
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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