CAS RN: 341511-38-4

O-6-Deoxy-alpha-L-galactopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-3)-O-[O-beta-D-galactopyranosyl-(1-4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-6)]-O-beta-D-galactopyranosyl-(1-4)-D-glucose

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  • Product code: starshine_CAS341511-38-4
  • Purity/Analytical Methods: >99.0%
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341511-38-4 / N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

Standard CAS: 341511-38-4 Multi CAS: Yes

Basic Information

CAS
341511-38-4
Multi CAS
Yes
Molecular Formula
C46H78N2O35
Molecular Weight
1219.100000
Exact Mass
1218.438512
InChI
InChI=1S/C46H78N2O35/c1-11-23(59)30(66)33(69)43(73-11)83-40-32(68)26(62)17(7-52)75-46(40)81-38-19(9-54)77-42(22(29(38)65)48-13(3)56)82-39-27(63)20(78-45(35(39)71)79-36(15(58)5-50)24(60)14(57)4-49)10-72-41-21(47-12(2)55)28(64)37(18(8-53)76-41)80-44-34(70)31(67)25(61)16(6-51)74-44/h4,11,14-46,50-54,57-71H,5-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-/m0/s1
InChIKey
NOSUALURPWERSU-UFVXNZOISA-N

Computed Properties

Structural Parameters

Heavy atom count
83
Fraction Csp3
0.93
Rotatable bonds
24
H-bond acceptors
35
H-bond donors
22
Molar refractivity
254.76
TPSA
590.63

LogP / Solubility

WLOGP
-15.12
MLOGP
-13.18
XLogP3
-14.2
Consensus LogP
-14.17
Log S (ESOL)
3.71
Class (ESOL)
Highly soluble
Log S (Ali)
1.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.08
Class (SILICOS-IT)
Highly 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)
-20.89

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
10

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