CAS RN: 169275-84-7
N-(9-Fluorenylmethoxycarbonyl)-O-(2,3,6,2′,3′,4′,6′-hepta-O-acetyl–D-lactosyl)-L-serine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250927 | 100mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS169275-84-7
- Purity/Analytical Methods: >99.0%
169275-84-7 / (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
169275-84-7
Multi CAS
No
Molecular Formula
C44H51NO22
Molecular Weight
945.900000
Exact Mass
945.290272
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC(=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
InChI
InChI=1S/C44H51NO22/c1-20(46)56-18-33-35(60-22(3)48)37(61-23(4)49)40(64-26(7)52)43(66-33)67-36-34(19-57-21(2)47)65-42(39(63-25(6)51)38(36)62-24(5)50)58-17-32(41(53)54)45-44(55)59-16-31-29-14-10-8-12-27(29)28-13-9-11-15-30(28)31/h8-15,31-40,42-43H,16-19H2,1-7H3,(H,45,55)(H,53,54)/t32-,33+,34+,35-,36+,37-,38-,39+,40+,42+,43-/m0/s1
InChIKey
PEDLHTCZTNWMIO-ZAASKQLTSA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
18
H-bond acceptors
21
H-bond donors
2
Molar refractivity
218.81
TPSA
296.65
LogP / Solubility
WLOGP
1.61
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.61
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.34
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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