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CAS 23407-76-3 (1S)-1α-(β-D-Glucopyranosyloxy)-1,4a,5,7aα-tetrahydro-4aα-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 23407-76-3

(1S)-1α-(β-D-Glucopyranosyloxy)-1,4a,5,7aα-tetrahydro-4aα-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid methyl ester

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  • Product code: starshine_CAS23407-76-3
  • Purity/Analytical Methods: >99.0%
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23407-76-3 / methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Standard CAS: 23407-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23407-76-3
Multi CAS
No
Molecular Formula
C17H24O11
Molecular Weight
404.400000
Exact Mass
404.131862
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10+,11-,12+,13-,15+,16+,17+/m1/s1
InChIKey
LDBMLOLBWUOZGG-DOFVRBEMSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
6
Molar refractivity
88.05
TPSA
175.37

LogP / Solubility

WLOGP
-3.11
MLOGP
-2.72
XLogP3
-2.9
Consensus LogP
-2.91
Log S (ESOL)
-0.06
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very 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)
-7.4

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
6.5

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