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Maltohexaose eicosaacetate

CAT: 0926-OM06944-01Size: 2 gDry Ice: NoHazardous: No
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CAS Number
132244-72-5
Synonyms
Peracetyl maltohexaose
MDL Number
MFCD18643235
Smiles
CC (=O) OCC1OC (OC2C (COC (=O) C) OC (OC3C (COC (=O) C) OC (OC (=O) C) C (OC (=O) C) C3OC (=O) C) C (OC (=O) C) C2OC (=O) C) C (OC (=O) C) C (OC (=O) C) C1OC4OC (COC (=O) C) C (OC5OC (COC (=O) C) C (OC6OC (COC (=O) C) C (OC (=O) C) C (OC (=O) C) C6OC (=O) C) C (OC (=O) C) C5OC (=O) C) C (OC (=O) C) C4OC (=O) C
Molecular Formula
C76H102O51
Molecular Weight
1,831.59 g/mol
Controlled
No

Chemical Information

Maltohexaose eicosaacetate
CAS Number132244-72-5
PubChem CID4202042
IUPAC Name[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC76H102O51
Molecular Weight1831.6
XLogP-2.4
Topological Polar Surface Area628
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count51
Rotatable Bond Count56
Heavy Atom Count127
Formal Charge0
Complexity3970
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C76H102O51/c1-27(77)97-21-47-53(103-33(7)83)59(104-34(8)84)66(111-41(15)91)72(118-47)124-55-49(23-99-29(3)79)120-74(68(113-43(17)93)61(55)106-36(10)86)126-57-51(25-101-31(5)81)122-76(70(115-45(19)95)63(57)108-38(12)88)127-58-52(26-102-32(6)82)121-75(69(114-44(18)94)64(58)109-39(13)89)125-56-50(24-100-30(4)80)119-73(67(112-42(16)92)62(56)107-37(11)87)123-54-48(22-98-28(2)78)117-71(116-46(20)96)65(110-40(14)90)60(54)105-35(9)85/h47-76H,21-26H2,1-20H3
InChIKey
XSGOGJVBNJFJDH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Maltohexaose eicosaacetate
CAS: 132244-72-5
CID: 4202042
Formula: C76H102O51
MW: 1831.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1831.6
XLogP3-2.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count51
Rotatable Bond Count56
Exact Mass1830.5387988
Monoisotopic Mass1830.5387988
Topological Polar Surface Area628 Ų
Heavy Atom Count127
Formal Charge0
Complexity3970
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count30
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes