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CAS 108698-02-8 CIS-7,10,13,16,19-DOCOSAPENTAENOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 108698-02-8

CIS-7,10,13,16,19-DOCOSAPENTAENOIC ACID METHYL ESTER

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250218 10mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-009993
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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: 0.25g
  • Available purity: ≥97%
  • 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 108698-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry

108698-02-8 / methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

methyl docosa-7,10,13,16,19-pentaenoate | Methyl 7,10,13,16,19-docosapentaenoate | cis-7,10,13,16,19-Docosapentaenoic acid methyl ester

Standard CAS: 108698-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108698-02-8
Multi CAS
Yes
Molecular Formula
C23H36O2
Molecular Weight
344.500000
Exact Mass
344.271530
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
InChI
InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKey
PTFHIRHGARALFY-JEBPEJKESA-N
Synonyms
methyl docosa-7,10,13,16,19-pentaenoate Methyl 7,10,13,16,19-docosapentaenoate cis-7,10,13,16,19-Docosapentaenoic acid methyl ester SCHEMBL30744022 IEA69802

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.52
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
109.56
TPSA
26.3

LogP / Solubility

WLOGP
6.86
MLOGP
6.06
XLogP3
7
Consensus LogP
6.64
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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
No
Log Kp (skin permeation)
0.05

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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