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CAS 59247-13-1 TRISIALOGANGLIOSIDE GT1B 3NA molecular structure lightbox
CAS RN: 59247-13-1

TRISIALOGANGLIOSIDE GT1B 3NA

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250102 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS59247-13-1
  • Purity/Analytical Methods: >99.0%
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59247-13-1 / trisodium;N-[(3R,6S)-6-[(2R,4S,5R)-2-[(2R,5R,6S)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R)-2-carboxy-6-[(1R,2S)-2-[(2S,5R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(1-oxidoethylideneamino)oxan-2-yl]oxy-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate

Standard CAS: 59247-13-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59247-13-1
Multi CAS
Yes
Molecular Formula
C95H162N5NA3O47
Molecular Weight
2195.300000
Exact Mass
2195.016675
InChI
InChI=1S/C88H157N5O44/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-56(107)92-37-51(45(101)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)124-80-66(113)65(112)70(54(42-98)127-80)129-82-69(116)77(136-87(84(120)121)35-46(102)57(89)72(132-87)61(108)49(105)38-94)71(55(43-99)128-82)130-79-60(93-44(3)100)75(63(110)52(40-96)125-79)131-81-68(115)76(64(111)53(41-97)126-81)135-86(83(118)119)34-47(103)59(91)74(134-86)67(114)78(117)137-88(85(122)123)36-48(104)58(90)73(133-88)62(109)50(106)39-95/h30,32,45-55,57-82,94-99,101-106,108-117H,4-29,31,33-43,89-91H2,1-3H3,(H,92,107)(H,93,100)(H,118,119)(H,120,121)(H,122,123)/b32-30+/t45?,46-,47-,48-,49?,50?,51?,52-,53-,54+,55-,57+,58+,59+,60-,61?,62?,63+,64+,65+,66+,67?,68-,69-,70+,71+,72+,73+,74+,75-,76+,77-,78?,79+,80+,81+,82+,86+,87+,88+/m0/s1
InChIKey
NVNPEYQWKCQBBU-ADMXJUBYSA-N

Computed Properties

Structural Parameters

Heavy atom count
150
Fraction Csp3
0.89
Rotatable bonds
66
H-bond acceptors
47
H-bond donors
27
Molar refractivity
499.1
TPSA
850.64

LogP / Solubility

WLOGP
-16.75
MLOGP
-14.5
XLogP3
-16.75
Consensus LogP
-16
Log S (ESOL)
1.46
Class (ESOL)
Highly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.94
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)
-28.01

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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