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CAS 84808-02-6 G0 Glycan molecular structure lightbox
CAS RN: 84808-02-6

G0 Glycan

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Batchno.20260204 1mg Out of stock 30 business days Inquiry
  • Product code: ICTG0484
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84808-02-6 / N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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-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: 84808-02-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84808-02-6
Multi CAS
Yes
Molecular Formula
C50H84N4O36
Molecular Weight
1317.200000
Exact Mass
1316.486525
InChI
InChI=1S/C50H84N4O36/c1-13(62)51-17(5-55)28(67)40(18(66)6-56)86-47-27(54-16(4)65)36(75)41(23(11-61)84-47)87-48-39(78)42(88-50-44(38(77)32(71)22(10-60)83-50)90-46-26(53-15(3)64)35(74)30(69)20(8-58)81-46)33(72)24(85-48)12-79-49-43(37(76)31(70)21(9-59)82-49)89-45-25(52-14(2)63)34(73)29(68)19(7-57)80-45/h5,17-50,56-61,66-78H,6-12H2,1-4H3,(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t17-,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-,47-,48-,49-,50+/m0/s1
InChIKey
SDNHNSFSRXLGJQ-QPJCRIFNSA-N

Computed Properties

Structural Parameters

Heavy atom count
90
Fraction Csp3
0.9
Rotatable bonds
27
H-bond acceptors
36
H-bond donors
23
Molar refractivity
279.37
TPSA
628.6

LogP / Solubility

WLOGP
-15.86
MLOGP
-13.82
XLogP3
-14.1
Consensus LogP
-14.59
Log S (ESOL)
3.77
Class (ESOL)
Highly soluble
Log S (Ali)
1.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.7
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)
-22.01

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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