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CAS 61687-27-2 G0 Glycan (GN1 type) molecular structure lightbox
CAS RN: 61687-27-2

G0 Glycan (GN1 type)

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Batchno.20250105 1mg Out of stock 30 business days Inquiry
  • Product code: ICTG0530
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61687-27-2 / N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 61687-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61687-27-2
Multi CAS
No
Molecular Formula
C42H71N3O31
Molecular Weight
1114.000000
Exact Mass
1113.407152
InChI
InChI=1S/C42H71N3O31/c1-11(52)43-14(4-46)23(56)34(15(55)5-47)73-40-33(66)35(74-42-37(32(65)27(60)19(9-51)71-42)76-39-22(45-13(3)54)30(63)25(58)17(7-49)69-39)28(61)20(72-40)10-67-41-36(31(64)26(59)18(8-50)70-41)75-38-21(44-12(2)53)29(62)24(57)16(6-48)68-38/h4,14-42,47-51,55-66H,5-10H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)/t14-,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+/m0/s1
InChIKey
IFEUBGXEPJUJKT-LNHZCQTBSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Fraction Csp3
0.9
Rotatable bonds
23
H-bond acceptors
31
H-bond donors
20
Molar refractivity
235.14
TPSA
540.58

LogP / Solubility

WLOGP
-13.83
MLOGP
-12.06
XLogP3
-12
Consensus LogP
-12.63
Log S (ESOL)
3.48
Class (ESOL)
Highly soluble
Log S (Ali)
1.29
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.81
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)
-19.33

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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