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CAS 143442-54-0 9(S)-HODE CHOLESTERYL ESTER molecular structure lightbox
CAS RN: 143442-54-0

9(S)-HODE CHOLESTERYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250624 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS143442-54-0
  • Purity/Analytical Methods: >99.0%
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143442-54-0 / [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9S,10Z,12Z)-9-hydroxyoctadeca-10,12-dienoate

Standard CAS: 143442-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143442-54-0
Multi CAS
No
Molecular Formula
C45H76O3
Molecular Weight
665.100000
Exact Mass
664.579446
SMILES
CCCCC/C=C\C=C/[C@H](CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O
InChI
InChI=1S/C45H76O3/c1-7-8-9-10-11-13-16-22-37(46)23-17-14-12-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h11,13,16,22,25,34-35,37-42,46H,7-10,12,14-15,17-21,23-24,26-33H2,1-6H3/b13-11-,22-16-/t35-,37-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
ALWABJCAEDQEGO-OTHQBIEFSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.84
Rotatable bonds
20
H-bond acceptors
3
H-bond donors
1
Molar refractivity
203.67
TPSA
46.53

LogP / Solubility

WLOGP
12.72
MLOGP
11.25
XLogP3
14.7
Consensus LogP
12.89
Log S (ESOL)
-10.66
Class (ESOL)
Insoluble
Log S (Ali)
-14.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.94
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)
2.26

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
9

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