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CAS 105891-54-1 1,27-Diphenyl-2,5,8,11,14,17,20,23,26-nonaoxaheptacosane molecular structure lightbox
CAS RN: 105891-54-1

1,27-Diphenyl-2,5,8,11,14,17,20,23,26-nonaoxaheptacosane

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Batchno.20251014 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS105891-54-1
  • Purity/Analytical Methods: >99.0%
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105891-54-1 / 2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene

1,27-Diphenyl-2,5,8,11,14,17,20,23,26-nonaoxaheptacosane | C30H46O9 | 2,5,8,11,14,17,20,23,26-Nonaoxaheptacosane, 1,27-diphenyl-

Standard CAS: 105891-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105891-54-1
Multi CAS
No
Molecular Formula
C30H46O9
Molecular Weight
550.700000
Exact Mass
550.314183
SMILES
C1=CC=C(C=C1)COCCOCCOCCOCCOCCOCCOCCOCCOCC2=CC=CC=C2
InChI
InChI=1S/C30H46O9/c1-3-7-29(8-4-1)27-38-25-23-36-21-19-34-17-15-32-13-11-31-12-14-33-16-18-35-20-22-37-24-26-39-28-30-9-5-2-6-10-30/h1-10H,11-28H2
InChIKey
SENSDOKALMLHTH-UHFFFAOYSA-N
Synonyms
1,27-Diphenyl-2,5,8,11,14,17,20,23,26-nonaoxaheptacosane C30H46O9 2,5,8,11,14,17,20,23,26-Nonaoxaheptacosane, 1,27-diphenyl- 2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene KS-00000TN0

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
28
H-bond acceptors
9
Molar refractivity
147.93
TPSA
83.07

LogP / Solubility

WLOGP
3.54
MLOGP
3.15
XLogP3
1.9
Consensus LogP
2.86
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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