Neocarradodecaose 41,43,45,47,49,411-hexasulfate hexasodium salt

Catalog Number

ACM133628770-1

CAS

133628-77-0

Structure

IUPAC Name

hexasodium;[(2R,3S,4R,5R,6S)-4-[[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate

Molecular Weight

2467.88

Molecular Formula

C72H104O73S6Na6

Canonical SMILES

C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3OS(=O)(=O)[O-])CO)OC4C5COC4C(C(O5)OC6C(C(OC(C6OS(=O)(=O)[O-])CO)OC7C8COC7C(C(O8)OC9C(C(OC(C9OS(=O)(=O)[O-])CO)OC1C2COC1C(C(O2)OC1C(C(OC(C1OS(=O)(=O)[O-])CO)OC1C2COC1C(C(O2)OC1C(C(OC(C1OS(=O)(=O)[O-])CO)OC1C2COC1C(C(O2)OC1C(C(OC(C1OS(=O)(=O)[O-])CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C72H110O73S6.6Na/c73-1-13-43(140-146(93,94)95)55(26(80)61(92)117-13)134-63-28(82)50-38(20(124-63)8-112-50)129-69-34(88)57(45(15(3-75)119-69)142-148(99,100)101)136-65-30(84)52-40(22(126-65)10-114-52)131-71-36(90)59(47(17(5-77)121-71)144-150(105,106)107)138-67-32(86)54-42(24(128-67)12-116-54)133-72-37(91)60(48(18(6-78)122-72)145-151(108,109)110)139-66-31(85)53-41(23(127-66)11-115-53)132-70-35(89)58(46(16(4-76)120-70)143-149(102,103)104)137-64-29(83)51-39(21(125-64)9-113-51)130-68-33(87)56(44(14(2-74)118-68)141-147(96,97)98)135-62-27(81)49-25(79)19(123-62)7-111-49;;;;;;/h13-92H,1-12H2,(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110);;;;;;/q;6*+1/p-6/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+;;;;;;/m1....../s1

InChI Key

YWSHUIVBCLNTEM-GGOYDXLKSA-H

Purity

≥95%

Complexity

5180

Covalently-Bonded Unit Count

7

Exact Mass

2466.213613g/mol

Heavy Atom Count

157

Linear Formula

C72H104O73S6Na6

MDL Number

MFCD00133661

Monoisotopic Mass

2466.213613g/mol

• Catalog Number: ACM133628770-1
• CAS: 133628-77-0
• IUPAC Name: hexasodium;[(2R,3S,4R,5R,6S)-4-[[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2S,3R,4R,5S,6R)-2-[[(1R,3R,4R,5R,8S)-3-[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate
• Molecular Weight: 2467.88
• Molecular Formula: C72H104O73S6Na6
• Canonical SMILES: C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3OS(=O)(=O)[O-])CO)OC4C5COC4C(C(O5)OC6C(C(OC(C6OS(=O)(=O)[O-])CO)OC7C8COC7C(C(O8)OC9C(C(OC(C9OS(=O)(=O)[O-])CO)OC1C2COC1C(C(O2)OC1C(C(OC(C1OS(=O)(=O)[O-])CO)OC1C2COC1C(C(O2)OC1C(C(OC(C1OS(=O)(=O)[O-])CO)OC1C2COC1C(C(O2)OC1C(C(OC(C1OS(=O)(=O)[O-])CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C72H110O73S6.6Na/c73-1-13-43(140-146(93,94)95)55(26(80)61(92)117-13)134-63-28(82)50-38(20(124-63)8-112-50)129-69-34(88)57(45(15(3-75)119-69)142-148(99,100)101)136-65-30(84)52-40(22(126-65)10-114-52)131-71-36(90)59(47(17(5-77)121-71)144-150(105,106)107)138-67-32(86)54-42(24(128-67)12-116-54)133-72-37(91)60(48(18(6-78)122-72)145-151(108,109)110)139-66-31(85)53-41(23(127-66)11-115-53)132-70-35(89)58(46(16(4-76)120-70)143-149(102,103)104)137-64-29(83)51-39(21(125-64)9-113-51)130-68-33(87)56(44(14(2-74)118-68)141-147(96,97)98)135-62-27(81)49-25(79)19(123-62)7-111-49;;;;;;/h13-92H,1-12H2,(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110);;;;;;/q;6*+1/p-6/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+;;;;;;/m1....../s1
• InChI Key: YWSHUIVBCLNTEM-GGOYDXLKSA-H
• Purity: ≥95%
• Complexity: 5180
• Covalently-Bonded Unit Count: 7
• Exact Mass: 2466.213613g/mol
• Heavy Atom Count: 157
• Linear Formula: C72H104O73S6Na6
• MDL Number: MFCD00133661
• Monoisotopic Mass: 2466.213613g/mol