[email protected]
CAS 1159408-72-6 1-Pyrrolidinedodecanamide, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-N-[2-[3-oxo-3-[[3-[[1-oxo-5-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]pentyl]amino]propyl]amino]propoxy]-1,1-bis[[3-oxo-3-[[3-[[1-oxo-5-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-… molecular structure lightbox
CAS RN: 1159408-72-6

1-Pyrrolidinedodecanamide, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-N-[2-[3-oxo-3-[[3-[[1-oxo-5-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]pentyl]amino]propyl]amino]propoxy]-1,1-bis[[3-oxo-3-[[3-[[1-oxo-5-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-…

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251123 50mg Out of stock Inquiry
  • Product code: starshine_CAS1159408-72-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1159408-72-6 / [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

GalNac-L96 analog | orb1910645 | EX-A7801D

Standard CAS: 1159408-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159408-72-6
Multi CAS
No
Molecular Formula
C117H175N11O42
Molecular Weight
2407.700000
Exact Mass
2407.192964
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)NC(=O)CCCCCCCCCCC(=O)N4C[C@@H](C[C@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C117H175N11O42/c1-74(129)124-104-110(165-83(10)138)107(162-80(7)135)93(68-158-77(4)132)168-113(104)155-59-29-26-37-96(142)118-53-32-56-121-99(145)50-62-152-71-116(72-153-63-51-100(146)122-57-33-54-119-97(143)38-27-30-60-156-114-105(125-75(2)130)111(166-84(11)139)108(163-81(8)136)94(169-114)69-159-78(5)133,73-154-64-52-101(147)123-58-34-55-120-98(144)39-28-31-61-157-115-106(126-76(3)131)112(167-85(12)140)109(164-82(9)137)95(170-115)70-160-79(6)134)127-102(148)40-24-19-17-15-16-18-20-25-41-103(149)128-66-90(141)65-89(128)67-161-117(86-35-22-21-23-36-86,87-42-46-91(150-13)47-43-87)88-44-48-92(151-14)49-45-88/h21-23,35-36,42-49,89-90,93-95,104-115,141H,15-20,24-34,37-41,50-73H2,1-14H3,(H,118,142)(H,119,143)(H,120,144)(H,121,145)(H,122,146)(H,123,147)(H,124,129)(H,125,130)(H,126,131)(H,127,148)/t89-,90+,93+,94+,95+,104+,105+,106+,107-,108-,109-,110+,111+,112+,113+,114+,115+/m0/s1
InChIKey
GGDUVQWHSIEKKC-LJNDWZPRSA-N
Synonyms
GalNac-L96 analog orb1910645 EX-A7801D BP-41312 HY-153527

Computed Properties

Structural Parameters

Heavy atom count
170
Aromatic heavy atom count
18
Fraction Csp3
0.68
Rotatable bonds
80
H-bond acceptors
42
H-bond donors
11
Molar refractivity
601.08
TPSA
679

LogP / Solubility

WLOGP
4.35
MLOGP
4.09
XLogP3
1.7
Consensus LogP
3.38
Log S (ESOL)
-12.3
Class (ESOL)
Insoluble
Log S (Ali)
-22.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-14.32

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
10

Customers Also Viewed

Get In Touch

Contact Us