CAS RN: 1334178-03-8
NHS-PEG4-(m-PEG12)3-ester
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260522 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1334178-03-8
- Purity/Analytical Methods: >99.0%
1334178-03-8 / (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
Basic Information
CAS
1334178-03-8
Multi CAS
No
Molecular Formula
C108H206N6O52
Molecular Weight
2420.800000
Exact Mass
2420.369316
SMILES
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)(COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C108H206N6O52/c1-123-25-28-131-41-44-139-55-58-145-67-70-151-79-82-157-91-94-160-88-85-154-76-73-148-64-61-142-52-49-136-38-33-128-22-14-110-101(116)9-18-163-97-108(113-104(119)12-17-126-31-36-134-47-48-135-37-32-127-21-13-109-100(115)5-4-6-107(122)166-114-105(120)7-8-106(114)121,98-164-19-10-102(117)111-15-23-129-34-39-137-50-53-143-62-65-149-74-77-155-86-89-161-95-92-158-83-80-152-71-68-146-59-56-140-45-42-132-29-26-124-2)99-165-20-11-103(118)112-16-24-130-35-40-138-51-54-144-63-66-150-75-78-156-87-90-162-96-93-159-84-81-153-72-69-147-60-57-141-46-43-133-30-27-125-3/h4-99H2,1-3H3,(H,109,115)(H,110,116)(H,111,117)(H,112,118)(H,113,119)
InChIKey
VOPFWBJWEJMWRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
166
Fraction Csp3
0.93
Rotatable bonds
144
H-bond acceptors
52
H-bond donors
5
Molar refractivity
590.8
TPSA
606.07
LogP / Solubility
WLOGP
-1.75
MLOGP
-1.28
XLogP3
-10.7
Consensus LogP
-4.58
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-18.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-31.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-18.73
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
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