CAS RN: 144-68-3

Zeaxanthin

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  • Product code: starshine_CAS144-68-3
  • Purity/Analytical Methods: >99.0%
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144-68-3 / (1R)-4-[(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]-3,5,5-trimethylcyclohex-3-en-1-ol

Standard CAS: 144-68-3 Multi CAS: No

Basic Information

CAS
144-68-3
Multi CAS
No
Molecular Formula
C40H56O2
Molecular Weight
568.900000
Exact Mass
568.428031
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/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChIKey
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

Physical Properties

Melting Point
215.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
184.17
TPSA
40.46

LogP / Solubility

WLOGP
10.55
MLOGP
9.33
XLogP3
10.9
Consensus LogP
10.26
Log S (ESOL)
-9.35
Class (ESOL)
Insoluble
Log S (Ali)
-11.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 113 of 119 companies (only 5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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