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CAS 542-50-7 14-Heptacosanone molecular structure lightbox
CAS RN: 542-50-7

14-Heptacosanone

  • Product code: SSC-161811
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 542-50-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

542-50-7 / heptacosan-14-one

Standard CAS: 542-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
542-50-7
Multi CAS
No
Molecular Formula
C27H54O
Molecular Weight
394.700000
Exact Mass
394.417466
InChI
InChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
VCZMOZVQLARCOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.96
Rotatable bonds
24
H-bond acceptors
1
Molar refractivity
127.16
TPSA
17.07

LogP / Solubility

WLOGP
9.96
MLOGP
8.79
XLogP3
12.4
Consensus LogP
10.38
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-9.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.94

Drug-likeness / Medicinal Chemistry

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

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