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Pacfa glccer

CAT: 0926-MAC78856-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MAC78856-01Size:5 mg
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CAS Number
1262788-56-6
Smiles
C#CCCCC1 (N=N1) CCCCCCCCC (N[C@] (CO[C@H]2[C@H] (O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O2) ([H]) [C@H] (O) /C=C/CCCCCCCCCCCCC) =O
Molecular Formula
C39H69N3O8
Molecular Weight
707.98 g/mol
Controlled
No

Chemical Information

pacFA GlcCer
CAS Number1262788-56-6
PubChem CID172641787
IUPAC NameN-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide
Molecular FormulaC39H69N3O8
Molecular Weight708.0
XLogP8.3
Topological Polar Surface Area173
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count31
Heavy Atom Count50
Formal Charge0
Complexity995
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC2(N=N2)CCCC#C)O
InChI
InChI=1S/C39H69N3O8/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-25-32(44)31(30-49-38-37(48)36(47)35(46)33(29-43)50-38)40-34(45)26-22-19-16-17-20-24-28-39(41-42-39)27-23-6-4-2/h2,21,25,31-33,35-38,43-44,46-48H,3,5-20,22-24,26-30H2,1H3,(H,40,45)/b25-21+/t31-,32+,33+,35+,36-,37+,38+/m0/s1
InChIKey
GQEQPMYLTJEVQU-PUXWXZFXSA-N
Chemical Structure
2D Structure
2D structure of pacFA GlcCer
CAS: 1262788-56-6
CID: 172641787
Formula: C39H69N3O8
MW: 708.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.0
XLogP38.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count31
Exact Mass707.50846617
Monoisotopic Mass707.50846617
Topological Polar Surface Area173 Ų
Heavy Atom Count50
Formal Charge0
Complexity995
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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