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CAS 126-29-4 VIOLAXANTHIN molecular structure lightbox
CAS RN: 126-29-4

VIOLAXANTHIN

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  • Product code: starshine_CAS126-29-4
  • Purity/Analytical Methods: >99.0%
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126-29-4 / (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Standard CAS: 126-29-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
126-29-4
Multi CAS
No
Molecular Formula
C40H56O4
Molecular Weight
600.900000
Exact Mass
600.417860
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
InChIKey
SZCBXWMUOPQSOX-WVJDLNGLSA-N

Physical Properties

Melting Point
208 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
183.21
TPSA
65.52

LogP / Solubility

WLOGP
8.97
MLOGP
7.94
XLogP3
9.8
Consensus LogP
8.9
Log S (ESOL)
-8.56
Class (ESOL)
Insoluble
Log S (Ali)
-10.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.21
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)
-0.02

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
7.5

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