![CAS 14260-99-2 (1S)-1α-(β-D-Glucopyranosyloxy)-5β-hydroxy-7-(acetoxymethyl)-1,4aα,5,7aα-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/14260-99-2.gif)
CAS RN: 14260-99-2
(1S)-1α-(β-D-Glucopyranosyloxy)-5β-hydroxy-7-(acetoxymethyl)-1,4aα,5,7aα-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS14260-99-2
- Purity/Analytical Methods: >99.0%
14260-99-2 / methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
14260-99-2
Multi CAS
No
Molecular Formula
C19H26O12
Molecular Weight
446.400000
Exact Mass
446.142426
SMILES
CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
InChIKey
YSOBQIMODQOGKQ-HOZAMIDDSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
5
Molar refractivity
97.53
TPSA
181.44
LogP / Solubility
WLOGP
-2.69
MLOGP
-2.34
XLogP3
-2.9
Consensus LogP
-2.64
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.35
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
7
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