[email protected]
CAS 1799316-64-5 9,12-Octadecadienoic acid (9Z,12Z)-, 3-[4,4-bis(octyloxy)-1-oxobutoxy]-2-[[[[3-(diethylamino)propoxy]carbonyl]oxy]methyl]propyl ester molecular structure lightbox
CAS RN: 1799316-64-5

9,12-Octadecadienoic acid (9Z,12Z)-, 3-[4,4-bis(octyloxy)-1-oxobutoxy]-2-[[[[3-(diethylamino)propoxy]carbonyl]oxy]methyl]propyl ester

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250421 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-080253
GET A QUOTE
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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1799316-64-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1799316-64-5 / [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

Standard CAS: 1799316-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799316-64-5
Multi CAS
No
Molecular Formula
C50H93NO9
Molecular Weight
852.300000
Exact Mass
851.685034
SMILES
CCCCCCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCCCN(CC)CC)OCCCCCCCC
InChI
InChI=1S/C50H93NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-47(52)58-43-46(45-60-50(54)57-42-35-39-51(9-4)10-5)44-59-48(53)37-38-49(55-40-33-30-18-15-12-7-2)56-41-34-31-19-16-13-8-3/h20-21,23-24,46,49H,6-19,22,25-45H2,1-5H3/b21-20-,24-23-
InChIKey
CHTXXFZHKGGQGX-IFLFXUNCSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.86
Rotatable bonds
45
H-bond acceptors
10
Molar refractivity
246.15
TPSA
109.83

LogP / Solubility

WLOGP
13.25
MLOGP
11.74
XLogP3
15.5
Consensus LogP
13.5
Log S (ESOL)
-10.5
Class (ESOL)
Insoluble
Log S (Ali)
-16.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us