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CAS 64331-48-2 PARA-LACTO-N-HEXAOSE FROM HUMAN MILK molecular structure lightbox
CAS RN: 64331-48-2

PARA-LACTO-N-HEXAOSE FROM HUMAN MILK

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Batchno.20250705 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS64331-48-2
  • Purity/Analytical Methods: >99.0%
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64331-48-2 / N-[(2R,3R,4R,6R)-2-[[(3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,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]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: 64331-48-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
64331-48-2
Multi CAS
Yes
Molecular Formula
C40H68N2O31
Molecular Weight
1073.000000
Exact Mass
1072.380603
InChI
InChI=1S/C40H68N2O31/c1-10(50)41-19-26(59)32(18(9-49)68-36(19)72-34-24(57)16(7-47)66-39(29(34)62)69-31(13(53)4-44)21(54)12(52)3-43)70-40-30(63)35(25(58)17(8-48)67-40)73-37-20(42-11(2)51)33(23(56)15(6-46)64-37)71-38-28(61)27(60)22(55)14(5-45)65-38/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/t12-,13+,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-/m0/s1
InChIKey
JBUKBMAGFHJXMR-CFKMSTDISA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.93
Rotatable bonds
22
H-bond acceptors
31
H-bond donors
20
Molar refractivity
223.54
TPSA
531.71

LogP / Solubility

WLOGP
-13.97
MLOGP
-12.19
XLogP3
-12.5
Consensus LogP
-12.89
Log S (ESOL)
3.76
Class (ESOL)
Highly soluble
Log S (Ali)
1.73
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.32
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)
-19.18

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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