CAS RN: 2445165-75-1
4,7,10,13,16,19,22,25,28,31,34,37-Dodecaoxanonatriacontanoic acid, 39-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-118941
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2445165-75-1 / 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2445165-75-1
Multi CAS
No
Molecular Formula
C31H55NO16
Molecular Weight
697.800000
Exact Mass
697.352085
SMILES
C1=CC(=O)N(C1=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C31H55NO16/c33-29-1-2-30(34)32(29)4-6-38-8-10-40-12-14-42-16-18-44-20-22-46-24-26-48-28-27-47-25-23-45-21-19-43-17-15-41-13-11-39-9-7-37-5-3-31(35)36/h1-2H,3-28H2,(H,35,36)
InChIKey
FRRHLQYEWMQTLF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.84
Rotatable bonds
39
H-bond acceptors
15
H-bond donors
1
Molar refractivity
167.94
TPSA
185.44
LogP / Solubility
WLOGP
-0.41
MLOGP
-0.31
XLogP3
-1.7
Consensus LogP
-0.81
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.27
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
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