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GD3βSph

CAT: 0013-GTR19264525-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264525-01Size:50 mg
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Description
GD3βSph (GD3 Sphingosine (d18:1) ) is a variant of the ganglioside GD3 that lacks an acyl group. It is utilized in research related to ganglioside and cancer.
CAS Number
369387-10-0
Smiles
O ([C@@]1 (C (O) =O) O[C@@] ([C@@H] ([C@H] (O[C@@]2 (C (O) =O) O[C@@] ([C@@H] ([C@@H] (CO) O) O) ([C@H] (NC (C) =O) [C@@H] (O) C2) [H]) CO) O) ([C@H] (NC (C) =O) [C@@H] (O) C1) [H]) [C@@H]3[C@@H] (O) [C@H] (O[C@@H]4[C@@H] (CO) O[C@@H] (OC[C@@H] ([C@@H] (/C=C/CCCCCCCCCCCCC) O) N) [C@H] (O) [C@H]4O) O[C@H] (CO) [C@@H]3O
Molecular Formula
C52H91N3O28
Molecular Weight
1206.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
CAS Number369387-10-0
PubChem CID175663280
IUPAC Name(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Molecular FormulaC52H91N3O28
Molecular Weight1206.3
XLogP-5.7
Topological Polar Surface Area516
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count29
Rotatable Bond Count35
Heavy Atom Count83
Formal Charge0
Complexity2000
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([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[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)NC(=O)C)O)C(=O)O)O)O)O)N)O
InChI
InChI=1S/C52H91N3O28/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(62)27(53)24-76-47-41(70)40(69)43(34(23-59)78-47)79-48-42(71)46(38(67)32(21-57)77-48)83-52(50(74)75)19-30(64)36(55-26(3)61)45(82-52)39(68)33(22-58)80-51(49(72)73)18-29(63)35(54-25(2)60)44(81-51)37(66)31(65)20-56/h16-17,27-48,56-59,62-71H,4-15,18-24,53H2,1-3H3,(H,54,60)(H,55,61)(H,72,73)(H,74,75)/b17-16+/t27-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47+,48-,51+,52-/m0/s1
InChIKey
COGGFRHMPAFEQE-MTYZLQNJSA-N
Chemical Structure
2D Structure
2D structure of (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
CAS: 369387-10-0
CID: 175663280
Formula: C52H91N3O28
MW: 1206.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1206.3
XLogP3-5.7
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count29
Rotatable Bond Count35
Exact Mass1205.57890925
Monoisotopic Mass1205.57890925
Topological Polar Surface Area516 Ų
Heavy Atom Count83
Formal Charge0
Complexity2000
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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