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CAS 124579-05-1 Ganglioside GM3 molecular structure lightbox
CAS RN: 124579-05-1

Ganglioside GM3

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 1mg / 5mg Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: ICTG0489
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124579-05-1 / (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Standard CAS: 124579-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124579-05-1
Multi CAS
No
Molecular Formula
C59H108N2O21
Molecular Weight
1181.500000
Exact Mass
1180.744458
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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[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/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1
InChIKey
UIKPUUZBQYTDRX-YRRBDHRDSA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Fraction Csp3
0.92
Rotatable bonds
45
H-bond acceptors
20
H-bond donors
14
Molar refractivity
301.49
TPSA
373.41

LogP / Solubility

WLOGP
3.17
MLOGP
2.9
XLogP3
7.7
Consensus LogP
4.59
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-11.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.37
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
Yes
Log Kp (skin permeation)
-7.68

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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