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CAS 19553-76-5 DISIALOGANGLIOSIDE GD1B 2NA molecular structure lightbox
CAS RN: 19553-76-5

DISIALOGANGLIOSIDE GD1B 2NA

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 1mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS19553-76-5
  • Purity/Analytical Methods: >99.0%
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19553-76-5 / (2R,4R,5S,6S)-2-[3-[(2R,3R,4S,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-1-(octadecanoylamino)octadec-4-en-2-yl]oxyoxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-amino-6-carboxy-4-hydroxyoxan-2-yl]-2,3-dihydroxypropoxy]-5-amino-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Standard CAS: 19553-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19553-76-5
Multi CAS
No
Molecular Formula
C80H144N4O37
Molecular Weight
1754.000000
Exact Mass
1752.950942
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC(C(/C=C/CCCCCCCCCCCCC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)NC(=O)C)O[C@]5(C[C@@H]([C@H]([C@@H](O5)C(C(CO[C@@]6(C[C@H]([C@@H]([C@H](O6)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O
InChI
InChI=1S/C80H144N4O37/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-54(96)83-36-49(44(91)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)111-74-65(104)63(102)67(52(40-88)114-74)116-76-66(105)72(68(53(41-89)115-76)117-73-57(84-43(3)90)71(61(100)51(39-87)112-73)118-75-64(103)62(101)60(99)50(38-86)113-75)121-80(78(108)109)35-46(93)56(82)70(120-80)59(98)48(95)42-110-79(77(106)107)34-45(92)55(81)69(119-79)58(97)47(94)37-85/h30,32,44-53,55-76,85-89,91-95,97-105H,4-29,31,33-42,81-82H2,1-3H3,(H,83,96)(H,84,90)(H,106,107)(H,108,109)/b32-30+/t44?,45-,46+,47?,48?,49?,50+,51+,52-,53+,55+,56-,57+,58?,59?,60-,61-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71+,72+,73-,74-,75-,76-,79-,80-/m1/s1
InChIKey
AIUBMTQAHKTQMI-MPGPKOMUSA-N

Computed Properties

Structural Parameters

Heavy atom count
121
Fraction Csp3
0.93
Rotatable bonds
57
H-bond acceptors
37
H-bond donors
25
Molar refractivity
420.53
TPSA
679.97

LogP / Solubility

WLOGP
-4.22
MLOGP
-3.53
XLogP3
-3.5
Consensus LogP
-3.75
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.4
Class (SILICOS-IT)
Insoluble

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)
-16.42

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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