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CAS 128719-90-4 7-[(1S,2R,3R,4R)-3-[(1E,3R)-3-HYDROXY-4-(4-IODOPHENOXY)-1-BUTENYL]-7-OXABICYCLO[2.2.1]HEPT-2-YL]-5Z-HEPTENOIC ACID molecular structure lightbox
CAS RN: 128719-90-4

7-[(1S,2R,3R,4R)-3-[(1E,3R)-3-HYDROXY-4-(4-IODOPHENOXY)-1-BUTENYL]-7-OXABICYCLO[2.2.1]HEPT-2-YL]-5Z-HEPTENOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS128719-90-4
  • Purity/Analytical Methods: >99.0%
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128719-90-4 / (Z)-7-[(1S,2R,3R,4R)-3-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Standard CAS: 128719-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128719-90-4
Multi CAS
No
Molecular Formula
C23H29IO5
Molecular Weight
512.400000
Exact Mass
512.105970
SMILES
C1C[C@@H]2[C@@H]([C@H]([C@H]1O2)C/C=C\CCCC(=O)O)/C=C/[C@H](COC3=CC=C(C=C3)I)O
InChI
InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
InChIKey
UYFMSCHBODMWON-HBHIRWTLSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
119.92
TPSA
75.99

LogP / Solubility

WLOGP
4.58
MLOGP
4.07
XLogP3
4
Consensus LogP
4.22
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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