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CAS 130727-48-9 3,6,9,12,15,18-Hexaoxanonacos-28-en-1-ol molecular structure lightbox
CAS RN: 130727-48-9

3,6,9,12,15,18-Hexaoxanonacos-28-en-1-ol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250513 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS130727-48-9
  • Purity/Analytical Methods: >99.0%
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130727-48-9 / 2-[2-[2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Standard CAS: 130727-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130727-48-9
Multi CAS
No
Molecular Formula
C23H46O7
Molecular Weight
434.600000
Exact Mass
434.324354
SMILES
C=CCCCCCCCCCOCCOCCOCCOCCOCCOCCO
InChI
InChI=1S/C23H46O7/c1-2-3-4-5-6-7-8-9-10-12-25-14-16-27-18-20-29-22-23-30-21-19-28-17-15-26-13-11-24/h2,24H,1,3-23H2
InChIKey
XAEYLNCXMUBTLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.91
Rotatable bonds
27
H-bond acceptors
7
H-bond donors
1
Molar refractivity
119.13
TPSA
75.61

LogP / Solubility

WLOGP
3.39
MLOGP
3.01
XLogP3
3.2
Consensus LogP
3.2
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

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

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