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CAS 117405-58-0 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-α-L-manno-2-nonulopyranosonic acid methyl ester 2,4,7,8,9-pentaacetate molecular structure lightbox
CAS RN: 117405-58-0

5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-α-L-manno-2-nonulopyranosonic acid methyl ester 2,4,7,8,9-pentaacetate

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  • Product code: starshine_CAS117405-58-0
  • Purity/Analytical Methods: >99.0%
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117405-58-0 / methyl 5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

3FAx-Neu5Ac | (1S,2R)-1-((2R,3S,4R,5R,6S)-3-Acetamido-4,6-diacetoxy-5-fluoro-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate | Methyl 5-acetamido-2,4,7,8,9-penta-O-acetyl-3,5-dideoxy-3-fluoro-D-erythro-beta-L-manno-2-nonulopyranosate

Standard CAS: 117405-58-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117405-58-0
Multi CAS
Yes
Molecular Formula
C22H30FNO14
Molecular Weight
551.500000
Exact Mass
551.165033
SMILES
CC(=O)NC1C(C(C(OC1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC(=O)C)F)OC(=O)C
InChI
InChI=1S/C22H30FNO14/c1-9(25)24-16-18(17(35-12(4)28)15(34-11(3)27)8-33-10(2)26)38-22(21(31)32-7,37-14(6)30)20(23)19(16)36-13(5)29/h15-20H,8H2,1-7H3,(H,24,25)/t15-,16+,17-,18-,19-,20-,22+/m1/s1
InChIKey
COXHVKPJIOSDPS-NVYCINEKSA-N
Synonyms
3FAx-Neu5Ac (1S,2R)-1-((2R,3S,4R,5R,6S)-3-Acetamido-4,6-diacetoxy-5-fluoro-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate Methyl 5-acetamido-2,4,7,8,9-penta-O-acetyl-3,5-dideoxy-3-fluoro-D-erythro-beta-L-manno-2-nonulopyranosate orb1685278 EX-A10650

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.68
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
1
Molar refractivity
117.18
TPSA
196.13

LogP / Solubility

WLOGP
-0.98
MLOGP
-0.82
XLogP3
-0.8
Consensus LogP
-0.87
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.78

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
7.5

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