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CAS 174972-79-3 [2-(Carboxymethyl)-2-hydroxy-1,4-dioxo-1,4-butanediyl]bis(oxymethylene-4,1-phenylene) bis-beta-D-glucopyranoside molecular structure lightbox
CAS RN: 174972-79-3

[2-(Carboxymethyl)-2-hydroxy-1,4-dioxo-1,4-butanediyl]bis(oxymethylene-4,1-phenylene) bis-beta-D-glucopyranoside

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  • Product code: starshine_CAS174972-79-3
  • Purity/Analytical Methods: >99.0%
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174972-79-3 / 3-hydroxy-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid

Standard CAS: 174972-79-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
174972-79-3
Multi CAS
No
Molecular Formula
C32H40O19
Molecular Weight
728.600000
Exact Mass
728.216379
SMILES
C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1
InChIKey
UNLDMOJTKKEMOG-IWOWLDPGSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
15
H-bond acceptors
18
H-bond donors
10
Molar refractivity
163.09
TPSA
308.89

LogP / Solubility

WLOGP
-3.57
MLOGP
-3.08
XLogP3
-2.7
Consensus LogP
-3.12
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-9.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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