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CAS 61278-38-4 DISIALYL-LACTO-N-TETRAOSE molecular structure lightbox
CAS RN: 61278-38-4

DISIALYL-LACTO-N-TETRAOSE

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Batchno.20250612 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS61278-38-4
  • Purity/Analytical Methods: >99.0%
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61278-38-4 / (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Standard CAS: 61278-38-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61278-38-4
Multi CAS
Yes
Molecular Formula
C48H79N3O37
Molecular Weight
1290.100000
Exact Mass
1289.439240
InChI
InChI=1S/C48H79N3O37/c1-13(58)49-25-16(61)4-47(45(75)76,86-38(25)29(68)19(64)7-53)79-12-24-33(72)37(27(51-15(3)60)42(82-24)85-40-31(70)22(10-56)80-43(34(40)73)83-36(21(66)9-55)28(67)18(63)6-52)84-44-35(74)41(32(71)23(11-57)81-44)88-48(46(77)78)5-17(62)26(50-14(2)59)39(87-48)30(69)20(65)8-54/h6,16-44,53-57,61-74H,4-5,7-12H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,75,76)(H,77,78)/t16-,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-,47+,48-/m0/s1
InChIKey
BTDPEAPRLHRFIA-VYZFFVDYSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Fraction Csp3
0.9
Rotatable bonds
25
H-bond acceptors
35
H-bond donors
24
Molar refractivity
268.35
TPSA
647.8

LogP / Solubility

WLOGP
-15.26
MLOGP
-13.3
XLogP3
-13.4
Consensus LogP
-13.99
Log S (ESOL)
3.42
Class (ESOL)
Highly soluble
Log S (Ali)
0.88
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.62
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)
-21.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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