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CAS 64396-27-6 DIFUCOSYLLACTO-N-HEXAOSE (A) molecular structure lightbox
CAS RN: 64396-27-6

DIFUCOSYLLACTO-N-HEXAOSE (A)

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Batchno.20250308 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS64396-27-6
  • Purity/Analytical Methods: >99.0%
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64396-27-6 / N-[2-[2-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide

Standard CAS: 64396-27-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64396-27-6
Multi CAS
Yes
Molecular Formula
C52H88N2O39
Molecular Weight
1365.200000
Exact Mass
1364.496421
InChI
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)90-42-23(53-14(3)62)46(85-21(10-60)40(42)88-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-47(24(54-15(4)63)43(41)91-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)
InChIKey
QBJOQIQKFXHKEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
93
Fraction Csp3
0.94
Rotatable bonds
26
H-bond acceptors
39
H-bond donors
24
Molar refractivity
285.98
TPSA
649.55

LogP / Solubility

WLOGP
-16.27
MLOGP
-14.17
XLogP3
-14.7
Consensus LogP
-15.05
Log S (ESOL)
3.66
Class (ESOL)
Highly soluble
Log S (Ali)
0.99
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.85
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)
-22.6

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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