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CAS 1354-86-5 14-Acetylneoline molecular structure lightbox
CAS RN: 1354-86-5

14-Acetylneoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250720 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354-86-5
  • Purity/Analytical Methods: >99.0%
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1354-86-5 / [(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Standard CAS: 1354-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354-86-5
Multi CAS
No
Molecular Formula
C26H41NO7
Molecular Weight
479.600000
Exact Mass
479.288303
SMILES
CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC
InChI
InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m1/s1
InChIKey
RVSYWRBZSPBTQV-SAMFGUHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.96
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
121.8
TPSA
97.69

LogP / Solubility

WLOGP
1.07
MLOGP
0.98
XLogP3
0.5
Consensus LogP
0.85
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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