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CAS 177475-60-4 Globo-H Ceramide molecular structure lightbox
CAS RN: 177475-60-4

Globo-H Ceramide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 5mg Out of stock 5-7 business days Inquiry
  • Product code: ICTG0589
  • Purity/Analytical Methods: >98.0%(HPLC)
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177475-60-4 / N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide

Standard CAS: 177475-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177475-60-4
Multi CAS
No
Molecular Formula
C72H130N2O32
Molecular Weight
1535.800000
Exact Mass
1534.860670
SMILES
CCCCCCCCCCCCCCCC(=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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-59(92)56(89)62(46(36-78)100-68)102-70-60(93)57(90)63(47(37-79)101-70)103-71-61(94)65(53(86)45(35-77)98-71)105-67-49(73-40(4)80)64(52(85)44(34-76)97-67)104-72-66(55(88)51(84)43(33-75)99-72)106-69-58(91)54(87)50(83)39(3)96-69/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39-,41-,42+,43+,44+,45+,46+,47+,49+,50+,51-,52-,53-,54+,55-,56+,57+,58-,59+,60+,61+,62+,63-,64+,65-,66+,67-,68+,69-,70-,71+,72-/m0/s1
InChIKey
NQUSQNBGWFMOFP-HWRRONPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
106
Fraction Csp3
0.94
Rotatable bonds
48
H-bond acceptors
32
H-bond donors
20
Molar refractivity
371.54
TPSA
533.1

LogP / Solubility

WLOGP
-2.32
MLOGP
-1.88
XLogP3
2.7
Consensus LogP
-0.5
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.48
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)
-13.74

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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