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CAS 1172614-86-6 cis-3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro [4.5]dec-3-en-4-yl β-D-glucopyranoside molecular structure lightbox
CAS RN: 1172614-86-6

cis-3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro [4.5]dec-3-en-4-yl β-D-glucopyranoside

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  • Product code: starshine_CAS1172614-86-6
  • Purity/Analytical Methods: >99.0%
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1172614-86-6 / 3-(2,5-dimethylphenyl)-8-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one

1-Azaspiro[4.5]dec-3-en-2-one, 3-(2,5-dimethylphenyl)-4-(.beta.-D-glucopyranosyloxy)-8-methoxy-, cis-

Standard CAS: 1172614-86-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1172614-86-6
Multi CAS
Yes
Molecular Formula
C24H33NO8
Molecular Weight
463.500000
Exact Mass
463.220617
SMILES
CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14?,16-,18-,19+,20-,23+,24?/m1/s1
InChIKey
UZUGTDHNHPYPHX-WUMYBWKZSA-N
Synonyms
1-Azaspiro[4.5]dec-3-en-2-one, 3-(2,5-dimethylphenyl)-4-(.beta.-D-glucopyranosyloxy)-8-methoxy-, cis-

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
117.83
TPSA
137.71

LogP / Solubility

WLOGP
0.29
MLOGP
0.29
XLogP3
0.5
Consensus LogP
0.36
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-5.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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