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CAS 125760-33-0 Fmoc-L-Thr[alpha-(Gal-beta(1-3)-GalNAc)]-OH peracetate molecular structure lightbox
CAS RN: 125760-33-0

Fmoc-L-Thr[alpha-(Gal-beta(1-3)-GalNAc)]-OH peracetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS125760-33-0
  • Purity/Analytical Methods: >99.0%
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125760-33-0 / (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

Standard CAS: 125760-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125760-33-0
Multi CAS
No
Molecular Formula
C45H54N2O21
Molecular Weight
958.900000
Exact Mass
958.321907
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI
InChI=1S/C45H54N2O21/c1-20(35(42(55)56)47-45(57)60-17-32-30-15-11-9-13-28(30)29-14-10-12-16-31(29)32)61-43-36(46-21(2)48)39(37(62-24(5)51)33(66-43)18-58-22(3)49)68-44-41(65-27(8)54)40(64-26(7)53)38(63-25(6)52)34(67-44)19-59-23(4)50/h9-16,20,32-41,43-44H,17-19H2,1-8H3,(H,46,48)(H,47,57)(H,55,56)/t20-,33-,34-,35+,36-,37+,38+,39-,40+,41-,43+,44+/m1/s1
InChIKey
ZSSXZUSKVRRKAI-UFQULINBSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
18
H-bond acceptors
20
H-bond donors
3
Molar refractivity
225.46
TPSA
299.45

LogP / Solubility

WLOGP
1.58
MLOGP
1.48
XLogP3
1.6
Consensus LogP
1.55
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.45

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

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