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CAS 11094-59-0 TRIDOCOSAHEXAENOIN molecular structure lightbox
CAS RN: 11094-59-0

TRIDOCOSAHEXAENOIN

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  • Product code: starshine_CAS11094-59-0
  • Purity/Analytical Methods: >99.0%
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11094-59-0 / 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

RefChem:211782 | 1,1',1''-(1,2,3-Propanetriyl) tri-4,7,10,13,16,19-docosahexaenoate | all-cis-1,2,3-Docosahexaenoyl Glycerol

Standard CAS: 11094-59-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
11094-59-0
Multi CAS
Yes
Molecular Formula
C69H98O6
Molecular Weight
1023.500000
Exact Mass
1022.736341
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54-
InChIKey
SOFMPBOQLPVEQZ-LBUXZKOBSA-N
Synonyms
RefChem:211782 1,1',1''-(1,2,3-Propanetriyl) tri-4,7,10,13,16,19-docosahexaenoate all-cis-1,2,3-Docosahexaenoyl Glycerol DTXSID601166584 (4Z,4'Z,4''Z,7Z,7'Z,7''Z,10Z,10'Z,10''Z,13Z,13'Z,13''Z,16Z,16'Z,16''Z,19Z,19'Z,19''Z)-4,7,10,13,16,19-docosahexaenoic acid, 1,1',1''-(1,2,3-propanetriyl) ester

Computed Properties

Structural Parameters

Heavy atom count
75
Fraction Csp3
0.43
Rotatable bonds
47
H-bond acceptors
6
Molar refractivity
324.15
TPSA
78.9

LogP / Solubility

WLOGP
19.42
MLOGP
17.19
XLogP3
19.2
Consensus LogP
18.6
Log S (ESOL)
-15.32
Class (ESOL)
Insoluble
Log S (Ali)
-21.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.07
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)
4.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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