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Difucosyllacto-N-hexaose (a)

CAT: 0926-OD05375-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0926-OD05375-01Size:500 µg
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CAS Number
64396-27-6
Synonyms
DFLNH (a)
MDL Number
MFCD00467026
Smiles
CC1C (C (C (C (O1) OC2C (C (OC (C2OC3C (C (C (C (O3) CO) O) O) O) CO) OC4C (C (OC (C4O) OC5C (OC (C (C5OC6C (C (C (C (O6) C) O) O) O) NC (=O) C) OC7C (C (OC (C7O) OC (C (CO) O) C (C (C=O) O) O) CO) O) CO) CO) O) NC (=O) C) O) O) O
Molecular Formula
C52H88N2O39
Molecular Weight
1,365.25 g/mol
Controlled
No

Chemical Information

6-deoxy-Hex(?1-3)[Hex(?1-4)]HexNAc(?1-3)Hex(?1-4)[6-deoxy-Hex(?1-3)]HexNAc(?1-3)Hex(?1-4)aldehydo-Hex
CAS Number64396-27-6
PubChem CID3643889
IUPAC NameN-[2-[2-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
Molecular FormulaC52H88N2O39
Molecular Weight1365.2
XLogP-14.7
Topological Polar Surface Area650
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count39
Rotatable Bond Count26
Heavy Atom Count93
Formal Charge0
Complexity2330
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC5C(OC(C(C5OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)OC7C(C(OC(C7O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)CO)O)NC(=O)C)O)O)O
InChI
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)90-42-23(53-14(3)62)46(85-21(10-60)40(42)88-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-47(24(54-15(4)63)43(41)91-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)
InChIKey
QBJOQIQKFXHKEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-deoxy-Hex(?1-3)[Hex(?1-4)]HexNAc(?1-3)Hex(?1-4)[6-deoxy-Hex(?1-3)]HexNAc(?1-3)Hex(?1-4)aldehydo-Hex
CAS: 64396-27-6
CID: 3643889
Formula: C52H88N2O39
MW: 1365.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1365.2
XLogP3-14.7
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count39
Rotatable Bond Count26
Exact Mass1364.4964210
Monoisotopic Mass1364.4964210
Topological Polar Surface Area650 Ų
Heavy Atom Count93
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count39
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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