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CAS 71748-57-7 4-KETO 13-CIS-RETINOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 71748-57-7

4-KETO 13-CIS-RETINOIC ACID METHYL ESTER

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 100mg In stock Shanghai Inquiry
Batchno.20251219 1g In stock Shanghai Inquiry
Batchno.20251125 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251117 1mg / 10mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS71748-57-7
  • Purity/Analytical Methods: >99.0%
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71748-57-7 / methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

Standard CAS: 71748-57-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71748-57-7
Multi CAS
Yes
Molecular Formula
C21H28O3
Molecular Weight
328.400000
Exact Mass
328.203845
InChI
InChI=1S/C21H28O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
InChIKey
VTSFDGSDUILKPM-XPSLGPGOSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
98.53
TPSA
43.37

LogP / Solubility

WLOGP
4.87
MLOGP
4.3
XLogP3
5.2
Consensus LogP
4.79
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
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
No
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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