Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g
- Available purity: >98%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2207596-93-6 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2207596-93-6
Multi CAS
No
Molecular Formula
C30H55NO16
Molecular Weight
685.800000
Exact Mass
685.352085
SMILES
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C30H55NO16/c1-35-6-7-37-10-11-39-14-15-41-18-19-43-22-23-45-26-27-46-25-24-44-21-20-42-17-16-40-13-12-38-9-8-36-5-4-30(34)47-31-28(32)2-3-29(31)33/h2-27H2,1H3
InChIKey
ZMXRHHJWXLKMTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Fraction Csp3
0.9
Rotatable bonds
37
H-bond acceptors
16
Molar refractivity
162.68
TPSA
174.44
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.11
XLogP3
-2.6
Consensus LogP
-0.97
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.4
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)
-7.04
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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