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CAS 104486-80-8 L-glycero-α-D-manno-Heptopyranose 1,2,3,4,6,7-Hexaacetate molecular structure lightbox
CAS RN: 104486-80-8

L-glycero-α-D-manno-Heptopyranose 1,2,3,4,6,7-Hexaacetate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250203 20mg In stock Shanghai Inquiry
  • Product code: ICTH1657
  • Purity/Analytical Methods: >98.0%(GC)
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104486-80-8 / [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate

L-glycero-alpha-D-manno-Heptopyranose 1,2,3,4,6,7-Hexaacetate | (6S)-6-(Acetoxymethyl)-1-O,2-O,3-O,4-O,6-O-pentakisacetyl-alpha-D-mannopyranose | [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] Acetate

Standard CAS: 104486-80-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104486-80-8
Multi CAS
Yes
Molecular Formula
C19H26O13
Molecular Weight
462.400000
Exact Mass
462.137341
SMILES
CC(=O)OC[C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C19H26O13/c1-8(20)26-7-14(27-9(2)21)15-16(28-10(3)22)17(29-11(4)23)18(30-12(5)24)19(32-15)31-13(6)25/h14-19H,7H2,1-6H3/t14-,15-,16-,17+,18+,19+/m1/s1
InChIKey
QZKAVUYSOOSMDY-VWQYPGANSA-N
Synonyms
L-glycero-alpha-D-manno-Heptopyranose 1,2,3,4,6,7-Hexaacetate (6S)-6-(Acetoxymethyl)-1-O,2-O,3-O,4-O,6-O-pentakisacetyl-alpha-D-mannopyranose [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] Acetate

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.68
Rotatable bonds
8
H-bond acceptors
13
Molar refractivity
99.28
TPSA
167.03

LogP / Solubility

WLOGP
-0.44
MLOGP
-0.35
XLogP3
-0.3
Consensus LogP
-0.36
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-5.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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