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CAS 96656-34-7 FUCOSYLLACTO-N-HEXAOSE III FROM HUMAN molecular structure lightbox
CAS RN: 96656-34-7

FUCOSYLLACTO-N-HEXAOSE III FROM HUMAN

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Batchno.20260323 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96656-34-7
  • Purity/Analytical Methods: >99.0%
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96656-34-7 / N-[(1R,2R,3R,4R,6R)-6-[(2R,3R,4R,5R,6R)-4-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]peroxy-4-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]acetamide

Standard CAS: 96656-34-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
96656-34-7
Multi CAS
Yes
Molecular Formula
C46H78N2O35
Molecular Weight
1219.100000
Exact Mass
1218.438512
InChI
InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(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
GKEWHGPIQCSUCC-JJGOEJEFSA-N

Physical Properties

Physical Description
Solid
State
Solid

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
254.21
TPSA
590.63

LogP / Solubility

WLOGP
-14.57
MLOGP
-12.7
XLogP3
-12.9
Consensus LogP
-13.39
Log S (ESOL)
3.36
Class (ESOL)
Highly soluble
Log S (Ali)
0.96
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.63
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)
-20.5

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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