![CAS 195976-07-9 O-(2-Azido-4,6-O-benzylidene-2-deoxy-α-D-galactopyranosyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonine tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a1832-jpgcontextbwfzdgvyfhjvb3r8mzg4mjd8aw1hz2uvanblz3xonmyvadu5lzg5mjgzndq4njy4ndyvqte4mziuanbnfgvlztrlztczymvkoddkzdc3zwu0nde3mmringrmngjkmwy3ngexmdhlmmu4zme4y2q1ngzkzje3ntflogjmngq.jpeg)
CAS RN: 195976-07-9
O-(2-Azido-4,6-O-benzylidene-2-deoxy-α-D-galactopyranosyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonine tert-Butyl Ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250224 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTA1832
- Purity/Analytical Methods: >97.0%(HPLC)
195976-07-9 / tert-butyl (2S,3R)-3-[[(4aS,6S,7S,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
Basic Information
CAS
195976-07-9
Multi CAS
No
Molecular Formula
C36H40N4O9
Molecular Weight
672.700000
Exact Mass
672.279529
SMILES
C[C@H]([C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O[C@@H]4[C@H]([C@H]([C@@H]5[C@@H](O4)COC(O5)C6=CC=CC=C6)O)N=[N+]=[N-]
InChI
InChI=1S/C36H40N4O9/c1-20(46-34-29(39-40-37)30(41)31-27(47-34)19-44-33(48-31)21-12-6-5-7-13-21)28(32(42)49-36(2,3)4)38-35(43)45-18-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26/h5-17,20,26-31,33-34,41H,18-19H2,1-4H3,(H,38,43)/t20-,27+,28+,29+,30-,31+,33?,34+/m1/s1
InChIKey
BPJMKNVMUZHIFM-HMAUQUTRSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
2
Molar refractivity
175.99
TPSA
170.54
LogP / Solubility
WLOGP
5.52
MLOGP
4.91
XLogP3
5.6
Consensus LogP
5.34
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-9.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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