N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen

C221H419BrN6O43S4 — CID 160547097

IUPACN-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CS(=O)(=O)O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CS(C)(=O)=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=C(Br)C(=O)N(CCCCC(C)=O)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=CC(=O)N(CCCCC(C)=O)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C60H61BrN2O11S.C60H62N2O11S.C51H53NO10S.C50H51NO11S.96H2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-51(66)62-48(53(67)49(65)42-37-35-33-31-29-17-15-13-11-9-7-5-2)45-73-60-56(70)55(69)54(68)50(74-60)46-75-57-52(61)58(71)63(59(57)72)44-40-39-41-47(3)64;1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-53(65)61-49(55(67)50(64)42-37-35-33-31-29-17-15-13-11-9-7-5-2)46-72-60-58(70)57(69)56(68)51(73-60)47-74-52-45-54(66)62(59(52)71)44-40-39-41-48(3)63;1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(54)52-43(41-61-51-50(58)49(57)48(56)45(62-51)42-63(3,59)60)47(55)44(53)39-37-35-33-31-29-17-15-13-11-9-7-5-2;1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)51-42(40-61-50-49(57)48(56)47(55)44(62-50)41-63(58,59)60)46(54)43(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h48-50,53-56,60,65,67-70H,5,7,9,11,13,15,17,29,31,33,35,37,39-42,44-46H2,1-3H3,(H,62,66);45,49-51,55-58,60,64,67-70H,5,7,9,11,13,15,17,29,31,33,35,37,39-42,44,46-47H2,1-3H3,(H,61,65);43-45,47-51,53,55-58H,5,7,9,11,13,15,17,29,31,33,35,37,39,41-42H2,1-3H3,(H,52,54);42-44,46-50,52,54-57H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-41H2,1-2H3,(H,51,53)(H,58,59,60);96*1H/t48-,49+,50?,53-,54-,55-,56?,60-;49-,50+,51?,55-,56-,57-,58?,60-;43-,44+,45?,47-,48-,49-,50?,51-;42-,43+,44?,46-,47-,48-,49?,50-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000................................................................................................/s1
InChIKeyQXOOAHWNNUARRU-XMXWSHJZSA-N
MW4056.95 g/mol
LogP32.44
Rot. Bonds96

About N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen (PubChem CID 160547097) has the molecular formula C221H419BrN6O43S4 and a molecular weight of 4056.95 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen
PubChem CID160547097
Molecular FormulaC221H419BrN6O43S4
Molecular Weight4056.95 g/mol
Exact Mass4052.89
IUPAC NameN-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CS(=O)(=O)O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CS(C)(=O)=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=C(Br)C(=O)N(CCCCC(C)=O)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=CC(=O)N(CCCCC(C)=O)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C60H61BrN2O11S.C60H62N2O11S.C51H53NO10S.C50H51NO11S.96H2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-51(66)62-48(53(67)49(65)42-37-35-33-31-29-17-15-13-11-9-7-5-2)45-73-60-56(70)55(69)54(68)50(74-60)46-75-57-52(61)58(71)63(59(57)72)44-40-39-41-47(3)64;1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-53(65)61-49(55(67)50(64)42-37-35-33-31-29-17-15-13-11-9-7-5-2)46-72-60-58(70)57(69)56(68)51(73-60)47-74-52-45-54(66)62(59(52)71)44-40-39-41-48(3)63;1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(54)52-43(41-61-51-50(58)49(57)48(56)45(62-51)42-63(3,59)60)47(55)44(53)39-37-35-33-31-29-17-15-13-11-9-7-5-2;1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)51-42(40-61-50-49(57)48(56)47(55)44(62-50)41-63(58,59)60)46(54)43(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h48-50,53-56,60,65,67-70H,5,7,9,11,13,15,17,29,31,33,35,37,39-42,44-46H2,1-3H3,(H,62,66);45,49-51,55-58,60,64,67-70H,5,7,9,11,13,15,17,29,31,33,35,37,39-42,44,46-47H2,1-3H3,(H,61,65);43-45,47-51,53,55-58H,5,7,9,11,13,15,17,29,31,33,35,37,39,41-42H2,1-3H3,(H,52,54);42-44,46-50,52,54-57H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-41H2,1-2H3,(H,51,53)(H,58,59,60);96*1H/t48-,49+,50?,53-,54-,55-,56?,60-;49-,50+,51?,55-,56-,57-,58?,60-;43-,44+,45?,47-,48-,49-,50?,51-;42-,43+,44?,46-,47-,48-,49?,50-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000................................................................................................/s1
InChIKeyQXOOAHWNNUARRU-XMXWSHJZSA-N
XLogP32.44
TPSA792.25 Ų
H-Bond Donors25
H-Bond Acceptors44
Rotatable Bonds96
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004056.95
LogP ≤ 532.44
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1044

Analyze N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 121337213
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 88939167
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CID 86581301
N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen
CID 158966229
N-[(3S,4S,5R)-4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]decanamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;formaldehyde;molecular hydrogen
CID 158944424
N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
CID 170901878
N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide
CID 164706149
N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 140564350
N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide
CID 176633529
N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide
CID 137439848
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide
CID 154586625
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide
CID 138230054

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen?
The IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen (CID 160547097) is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CS(=O)(=O)O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CS(C)(=O)=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=C(Br)C(=O)N(CCCCC(C)=O)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CSC2=CC(=O)N(CCCCC(C)=O)C2=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen?
The InChIKey is QXOOAHWNNUARRU-XMXWSHJZSA-N. The full InChI is InChI=1S/C60H61BrN2O11S.C60H62N2O11S.C51H53NO10S.C50H51NO11S.96H2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-51(66)62-48(53(67)49(65)42-37-35-33-31-29-17-15-13-11-9-7-5-2)45-73-60-56(70)55(69)54(68)50(74-60)46-75-57-52(61)58(71)63(59(57)72)44-40-39-41-47(3)64;1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-53(65)61-49(55(67)50(64)42-37-35-33-31-29-17-15-13-11-9-7-5-2)46-72-60-58(70)57(69)56(68)51(73-60)47-74-52-45-54(66)62(59(52)71)44-40-39-41-48(3)63;1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(54)52-43(41-61-51-50(58)49(57)48(56)45(62-51)42-63(3,59)60)47(55)44(53)39-37-35-33-31-29-17-15-13-11-9-7-5-2;1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)51-42(40-61-50-49(57)48(56)47(55)44(62-50)41-63(58,59)60)46(54)43(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h48-50,53-56,60,65,67-70H,5,7,9,11,13,15,17,29,31,33,35,37,39-42,44-46H2,1-3H3,(H,62,66);45,49-51,55-58,60,64,67-70H,5,7,9,11,13,15,17,29,31,33,35,37,39-42,44,46-47H2,1-3H3,(H,61,65);43-45,47-51,53,55-58H,5,7,9,11,13,15,17,29,31,33,35,37,39,41-42H2,1-3H3,(H,52,54);42-44,46-50,52,54-57H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-41H2,1-2H3,(H,51,53)(H,58,59,60);96*1H/t48-,49+,50?,53-,54-,55-,56?,60-;49-,50+,51?,55-,56-,57-,58?,60-;43-,44+,45?,47-,48-,49-,50?,51-;42-,43+,44?,46-,47-,48-,49?,50-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0000................................................................................................/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen?
N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen has a molecular weight of 4056.95 g/mol, XLogP of 32.44, 96 rotatable bonds, 25 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[4-bromo-2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(methylsulfonylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[[2,5-dioxo-1-(5-oxohexyl)pyrrol-3-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid;molecular hydrogen is sourced from PubChem (CID 160547097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).