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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
537-39-3 / 2,3-di(octadec-9-enoyloxy)propyl octadec-9-enoate
Basic Information
CAS
537-39-3
Multi CAS
Yes
Molecular Formula
C57H104O6
Molecular Weight
885.400000
Exact Mass
884.783291
InChI
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3
InChIKey
PHYFQTYBJUILEZ-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
63
Fraction Csp3
0.84
Rotatable bonds
50
H-bond acceptors
6
Molar refractivity
270.15
TPSA
78.9
LogP / Solubility
WLOGP
18.1
MLOGP
16.01
XLogP3
22.4
Consensus LogP
18.84
Log S (ESOL)
-13.43
Class (ESOL)
Insoluble
Log S (Ali)
-19.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.44
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)
4.73
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
