6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C124H173N8O128S12-19 — CID 159978541

IUPAC6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC1OC(CO)C(O)C(OC2OC(C(=O)[O-])C(OC3OC(CO)C(O)C(OC4OC(C(=O)[O-])C(O)C(OSOO[O-])C4OS(=O)(=O)[O-])C3NC(C)=O)C(OSOO[O-])C2OS(=O)(=O)[O-])C1NC(C)=O.C=CCOC1OC(CO)C(OS(=O)(=O)O)C(OC2OC(C(=O)[O-])C(OC3OC(CO)C(OSOO[O-])C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O.C=CCOC1OC(COS(=O)(=O)[O-])C(O)C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(O)C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O.C=CCOC1OC(COS(=O)(=O)[O-])C(OSOO[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OSOO[O-])C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O
InChIInChI=1S/2C31H48N2O35S4.2C31H48N2O29S2/c1-4-5-53-28-12(32-8(2)34)21(19(63-69-67-65-45)10(56-28)6-54-71(47,48)49)58-31-18(40)16(38)23(25(62-31)27(43)44)60-29-13(33-9(3)35)22(59-30-17(39)14(36)15(37)24(61-30)26(41)42)20(64-70-68-66-46)11(57-29)7-55-72(50,51)52;1-4-5-53-28-12(32-8(2)36)17(14(38)10(6-34)54-28)56-31-25(64-72(50,51)52)22(62-70-68-66-46)21(23(60-31)27(43)44)59-29-13(33-9(3)37)18(15(39)11(7-35)55-29)57-30-24(63-71(47,48)49)19(61-69-67-65-45)16(40)20(58-30)26(41)42;1-4-5-51-28-12(32-8(2)36)22(20(11(7-35)52-28)60-64(48,49)50)55-31-18(42)16(40)23(25(58-31)27(45)46)56-29-13(33-9(3)37)21(19(10(6-34)53-29)59-63-62-61-47)54-30-17(41)14(38)15(39)24(57-30)26(43)44;1-4-5-53-28-12(32-8(2)34)21(14(36)10(56-28)6-54-63(47,48)49)58-31-20(42)18(40)23(25(62-31)27(45)46)60-29-13(33-9(3)35)22(15(37)11(57-29)7-55-64(50,51)52)59-30-19(41)16(38)17(39)24(61-30)26(43)44/h4,10-25,28-31,36-40,45-46H,1,5-7H2,2-3H3,(H,32,34)(H,33,35)(H,41,42)(H,43,44)(H,47,48,49)(H,50,51,52);4,10-25,28-31,34-35,38-40,45-46H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,41,42)(H,43,44)(H,47,48,49)(H,50,51,52);4,10-25,28-31,34-35,38-42,47H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,43,44)(H,45,46)(H,48,49,50);4,10-25,28-31,36-42H,1,5-7H2,2-3H3,(H,32,34)(H,33,35)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-19
InChIKeyOFLVYNZKPKTXNE-UHFFFAOYSA-A
MW4208.48 g/mol
LogP-47.15
Rot. Bonds94

About 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 159978541) has the molecular formula C124H173N8O128S12-19 and a molecular weight of 4208.48 g/mol. Its IUPAC name is 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID159978541
Molecular FormulaC124H173N8O128S12-19
Molecular Weight4208.48 g/mol
Exact Mass4205.40
IUPAC Name6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC1OC(CO)C(O)C(OC2OC(C(=O)[O-])C(OC3OC(CO)C(O)C(OC4OC(C(=O)[O-])C(O)C(OSOO[O-])C4OS(=O)(=O)[O-])C3NC(C)=O)C(OSOO[O-])C2OS(=O)(=O)[O-])C1NC(C)=O.C=CCOC1OC(CO)C(OS(=O)(=O)O)C(OC2OC(C(=O)[O-])C(OC3OC(CO)C(OSOO[O-])C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O.C=CCOC1OC(COS(=O)(=O)[O-])C(O)C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(O)C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O.C=CCOC1OC(COS(=O)(=O)[O-])C(OSOO[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OSOO[O-])C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O
InChIInChI=1S/2C31H48N2O35S4.2C31H48N2O29S2/c1-4-5-53-28-12(32-8(2)34)21(19(63-69-67-65-45)10(56-28)6-54-71(47,48)49)58-31-18(40)16(38)23(25(62-31)27(43)44)60-29-13(33-9(3)35)22(59-30-17(39)14(36)15(37)24(61-30)26(41)42)20(64-70-68-66-46)11(57-29)7-55-72(50,51)52;1-4-5-53-28-12(32-8(2)36)17(14(38)10(6-34)54-28)56-31-25(64-72(50,51)52)22(62-70-68-66-46)21(23(60-31)27(43)44)59-29-13(33-9(3)37)18(15(39)11(7-35)55-29)57-30-24(63-71(47,48)49)19(61-69-67-65-45)16(40)20(58-30)26(41)42;1-4-5-51-28-12(32-8(2)36)22(20(11(7-35)52-28)60-64(48,49)50)55-31-18(42)16(40)23(25(58-31)27(45)46)56-29-13(33-9(3)37)21(19(10(6-34)53-29)59-63-62-61-47)54-30-17(41)14(38)15(39)24(57-30)26(43)44;1-4-5-53-28-12(32-8(2)34)21(14(36)10(56-28)6-54-63(47,48)49)58-31-20(42)18(40)23(25(62-31)27(45)46)60-29-13(33-9(3)35)22(15(37)11(57-29)7-55-64(50,51)52)59-30-19(41)16(38)17(39)24(61-30)26(43)44/h4,10-25,28-31,36-40,45-46H,1,5-7H2,2-3H3,(H,32,34)(H,33,35)(H,41,42)(H,43,44)(H,47,48,49)(H,50,51,52);4,10-25,28-31,34-35,38-40,45-46H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,41,42)(H,43,44)(H,47,48,49)(H,50,51,52);4,10-25,28-31,34-35,38-42,47H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,43,44)(H,45,46)(H,48,49,50);4,10-25,28-31,36-42H,1,5-7H2,2-3H3,(H,32,34)(H,33,35)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-19
InChIKeyOFLVYNZKPKTXNE-UHFFFAOYSA-A
XLogP-47.15
TPSA2050.65 Ų
H-Bond Donors33
H-Bond Acceptors132
Rotatable Bonds94
Heavy Atoms272
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004208.48
LogP ≤ 5-47.15
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 10132

Analyze 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 11973022
(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid
CID 11973025
(2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate
CID 91390789
tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 44606233
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15952746
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15951874
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618380
[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
CID 91857179
(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
CID 129011033
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 91845356
(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 89059765

Frequently Asked Questions

What is the IUPAC name of 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 159978541) is 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC1OC(CO)C(O)C(OC2OC(C(=O)[O-])C(OC3OC(CO)C(O)C(OC4OC(C(=O)[O-])C(O)C(OSOO[O-])C4OS(=O)(=O)[O-])C3NC(C)=O)C(OSOO[O-])C2OS(=O)(=O)[O-])C1NC(C)=O.C=CCOC1OC(CO)C(OS(=O)(=O)O)C(OC2OC(C(=O)[O-])C(OC3OC(CO)C(OSOO[O-])C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O.C=CCOC1OC(COS(=O)(=O)[O-])C(O)C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(O)C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O.C=CCOC1OC(COS(=O)(=O)[O-])C(OSOO[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OSOO[O-])C(OC4OC(C(=O)[O-])C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C1NC(C)=O.
What is the InChIKey of 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is OFLVYNZKPKTXNE-UHFFFAOYSA-A. The full InChI is InChI=1S/2C31H48N2O35S4.2C31H48N2O29S2/c1-4-5-53-28-12(32-8(2)34)21(19(63-69-67-65-45)10(56-28)6-54-71(47,48)49)58-31-18(40)16(38)23(25(62-31)27(43)44)60-29-13(33-9(3)35)22(59-30-17(39)14(36)15(37)24(61-30)26(41)42)20(64-70-68-66-46)11(57-29)7-55-72(50,51)52;1-4-5-53-28-12(32-8(2)36)17(14(38)10(6-34)54-28)56-31-25(64-72(50,51)52)22(62-70-68-66-46)21(23(60-31)27(43)44)59-29-13(33-9(3)37)18(15(39)11(7-35)55-29)57-30-24(63-71(47,48)49)19(61-69-67-65-45)16(40)20(58-30)26(41)42;1-4-5-51-28-12(32-8(2)36)22(20(11(7-35)52-28)60-64(48,49)50)55-31-18(42)16(40)23(25(58-31)27(45)46)56-29-13(33-9(3)37)21(19(10(6-34)53-29)59-63-62-61-47)54-30-17(41)14(38)15(39)24(57-30)26(43)44;1-4-5-53-28-12(32-8(2)34)21(14(36)10(56-28)6-54-63(47,48)49)58-31-20(42)18(40)23(25(62-31)27(45)46)60-29-13(33-9(3)35)22(15(37)11(57-29)7-55-64(50,51)52)59-30-19(41)16(38)17(39)24(61-30)26(43)44/h4,10-25,28-31,36-40,45-46H,1,5-7H2,2-3H3,(H,32,34)(H,33,35)(H,41,42)(H,43,44)(H,47,48,49)(H,50,51,52);4,10-25,28-31,34-35,38-40,45-46H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,41,42)(H,43,44)(H,47,48,49)(H,50,51,52);4,10-25,28-31,34-35,38-42,47H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,43,44)(H,45,46)(H,48,49,50);4,10-25,28-31,36-42H,1,5-7H2,2-3H3,(H,32,34)(H,33,35)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-19.
What are the key properties of 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 4208.48 g/mol, XLogP of -47.15, 94 rotatable bonds, 33 hydrogen bond donors, and 132 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetamido-2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxylato-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;6-[3-acetamido-2-[6-[3-acetamido-5-oxidoperoxysulfanyloxy-2-prop-2-enoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 159978541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).