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CAS 1269663-80-0 (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide molecular structure lightbox
CAS RN: 1269663-80-0

(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250218 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1269663-80-0
  • Purity/Analytical Methods: >99.0%
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1269663-80-0 / (Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide

Standard CAS: 1269663-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269663-80-0
Multi CAS
No
Molecular Formula
C20H33NO4
Molecular Weight
351.500000
Exact Mass
351.240959
SMILES
CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI
InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/b6-5-/t18-/m0/s1
InChIKey
UKVJHGAETBFGBY-XFHJGTJQSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.75
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
1
Molar refractivity
98.11
TPSA
72.47

LogP / Solubility

WLOGP
3.85
MLOGP
3.41
XLogP3
5.3
Consensus LogP
4.19
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.82
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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