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CAS 19600-01-2 GANGLIOSIDE GM2 SODIUM SALT molecular structure lightbox
CAS RN: 19600-01-2

GANGLIOSIDE GM2 SODIUM SALT

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  • Product code: starshine_CAS19600-01-2
  • Purity/Analytical Methods: >99.0%
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19600-01-2 / (2R,4R,5S,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Standard CAS: 19600-01-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19600-01-2
Multi CAS
No
Molecular Formula
C68H123N3O26
Molecular Weight
1398.700000
Exact Mass
1397.839481
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[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)NC(=O)C)OC[C@]4(C[C@H]([C@@H]([C@H](O4)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C68H123N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-51(81)71-44(45(78)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-90-65-58(86)57(85)60(49(38-74)93-65)95-66-59(87)63(61(50(39-75)94-66)96-64-53(70-43(4)77)56(84)55(83)48(37-73)92-64)91-41-68(67(88)89)35-46(79)52(69-42(3)76)62(97-68)54(82)47(80)36-72/h31,33,44-50,52-66,72-75,78-80,82-87H,5-30,32,34-41H2,1-4H3,(H,69,76)(H,70,77)(H,71,81)(H,88,89)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65-,66-,68-/m1/s1
InChIKey
USMMPBVNWHAJBE-YMEOXFOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
97
Fraction Csp3
0.91
Rotatable bonds
50
H-bond acceptors
25
H-bond donors
17
Molar refractivity
350.59
TPSA
461.43

LogP / Solubility

WLOGP
1.18
MLOGP
1.18
XLogP3
5.5
Consensus LogP
2.62
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-11.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.42

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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