[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C143H244N12O73S3 — CID 167667139

IUPAC[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCC/C=C\CCCOc1cccc(C(=O)NC2C(OC3C(CO)OC(OC4C(CO)OC(OC5C(COS(=O)(=O)OC)OC(O)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)OC(CO)C(O)C2O)c1.CCCCCCCC/C=C\CCCCCCCC(=O)NC1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C49H78N4O25S.C48H84N4O24S.C46H82N4O24S/c1-6-7-8-9-10-11-12-13-14-18-70-28-17-15-16-27(19-28)45(65)53-34-38(61)37(60)29(20-54)73-47(34)76-42-30(21-55)74-48(35(40(42)63)51-25(3)58)77-43-31(22-56)75-49(36(41(43)64)52-26(4)59)78-44-32(23-71-79(67,68)69-5)72-46(66)33(39(44)62)50-24(2)57;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(59)52-34-38(61)37(60)28(21-53)71-46(34)74-42-29(22-54)72-47(35(40(42)63)50-26(3)57)75-43-30(23-55)73-48(36(41(43)64)51-27(4)58)76-44-31(24-69-77(66,67)68)70-45(65)33(39(44)62)49-25(2)56;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(57)50-32-36(59)35(58)26(19-51)69-44(32)72-40-27(20-52)70-45(33(38(40)61)48-24(3)55)73-41-28(21-53)71-46(34(39(41)62)49-25(4)56)74-42-29(22-67-75(64,65)66)68-43(63)31(37(42)60)47-23(2)54/h11-12,15-17,19,29-44,46-49,54-56,60-64,66H,6-10,13-14,18,20-23H2,1-5H3,(H,50,57)(H,51,58)(H,52,59)(H,53,65);12-13,28-31,33-48,53-55,60-65H,5-11,14-24H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,66,67,68);26-29,31-46,51-53,58-63H,5-22H2,1-4H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,64,65,66)/b12-11-;13-12-;/t;28-,29-,30-,31-,33-,34?,35-,36-,37-,38-,39?,40?,41-,42-,43-,44-,45?,46+,47+,48+;26-,27-,28-,29-,31-,32-,33-,34-,35-,36-,37?,38?,39-,40-,41-,42-,43?,44+,45+,46+/m.11/s1
InChIKeySUMPNFQSYPBXQI-GIKOWKTBSA-N
MW3395.74 g/mol
LogP-11.49
Rot. Bonds89

About [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 167667139) has the molecular formula C143H244N12O73S3 and a molecular weight of 3395.74 g/mol. Its IUPAC name is [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID167667139
Molecular FormulaC143H244N12O73S3
Molecular Weight3395.74 g/mol
Exact Mass3393.49
IUPAC Name[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCC/C=C\CCCOc1cccc(C(=O)NC2C(OC3C(CO)OC(OC4C(CO)OC(OC5C(COS(=O)(=O)OC)OC(O)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)OC(CO)C(O)C2O)c1.CCCCCCCC/C=C\CCCCCCCC(=O)NC1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C49H78N4O25S.C48H84N4O24S.C46H82N4O24S/c1-6-7-8-9-10-11-12-13-14-18-70-28-17-15-16-27(19-28)45(65)53-34-38(61)37(60)29(20-54)73-47(34)76-42-30(21-55)74-48(35(40(42)63)51-25(3)58)77-43-31(22-56)75-49(36(41(43)64)52-26(4)59)78-44-32(23-71-79(67,68)69-5)72-46(66)33(39(44)62)50-24(2)57;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(59)52-34-38(61)37(60)28(21-53)71-46(34)74-42-29(22-54)72-47(35(40(42)63)50-26(3)57)75-43-30(23-55)73-48(36(41(43)64)51-27(4)58)76-44-31(24-69-77(66,67)68)70-45(65)33(39(44)62)49-25(2)56;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(57)50-32-36(59)35(58)26(19-51)69-44(32)72-40-27(20-52)70-45(33(38(40)61)48-24(3)55)73-41-28(21-53)71-46(34(39(41)62)49-25(4)56)74-42-29(22-67-75(64,65)66)68-43(63)31(37(42)60)47-23(2)54/h11-12,15-17,19,29-44,46-49,54-56,60-64,66H,6-10,13-14,18,20-23H2,1-5H3,(H,50,57)(H,51,58)(H,52,59)(H,53,65);12-13,28-31,33-48,53-55,60-65H,5-11,14-24H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,66,67,68);26-29,31-46,51-53,58-63H,5-22H2,1-4H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,64,65,66)/b12-11-;13-12-;/t;28-,29-,30-,31-,33-,34?,35-,36-,37-,38-,39?,40?,41-,42-,43-,44-,45?,46+,47+,48+;26-,27-,28-,29-,31-,32-,33-,34-,35-,36-,37?,38?,39-,40-,41-,42-,43?,44+,45+,46+/m.11/s1
InChIKeySUMPNFQSYPBXQI-GIKOWKTBSA-N
XLogP-11.49
TPSA1278.27 Ų
H-Bond Donors41
H-Bond Acceptors71
Rotatable Bonds89
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003395.74
LogP ≤ 5-11.49
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1071

Analyze [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 58835589
N-[(2S,4R,5S)-2-[(3S,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-[(3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 89059831
N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide
CID 155646107
[(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[4-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59310697
[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methyl methyl sulfate
CID 153075165
[(3S)-5-acetamido-3-[(2S,4R,5R)-3-acetamido-5-[(2R,5S)-3-acetamido-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undec-4-ynoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59310678
[(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
CID 153496841
[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 130314709
[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 50925129
N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-6-[(4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2S,3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 59310692
N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 118369944
N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-enoxybenzamide
CID 91164671

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 167667139) is [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CCCCCC/C=C\CCCOc1cccc(C(=O)NC2C(OC3C(CO)OC(OC4C(CO)OC(OC5C(COS(=O)(=O)OC)OC(O)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)OC(CO)C(O)C2O)c1.CCCCCCCC/C=C\CCCCCCCC(=O)NC1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is SUMPNFQSYPBXQI-GIKOWKTBSA-N. The full InChI is InChI=1S/C49H78N4O25S.C48H84N4O24S.C46H82N4O24S/c1-6-7-8-9-10-11-12-13-14-18-70-28-17-15-16-27(19-28)45(65)53-34-38(61)37(60)29(20-54)73-47(34)76-42-30(21-55)74-48(35(40(42)63)51-25(3)58)77-43-31(22-56)75-49(36(41(43)64)52-26(4)59)78-44-32(23-71-79(67,68)69-5)72-46(66)33(39(44)62)50-24(2)57;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(59)52-34-38(61)37(60)28(21-53)71-46(34)74-42-29(22-54)72-47(35(40(42)63)50-26(3)57)75-43-30(23-55)73-48(36(41(43)64)51-27(4)58)76-44-31(24-69-77(66,67)68)70-45(65)33(39(44)62)49-25(2)56;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(57)50-32-36(59)35(58)26(19-51)69-44(32)72-40-27(20-52)70-45(33(38(40)61)48-24(3)55)73-41-28(21-53)71-46(34(39(41)62)49-25(4)56)74-42-29(22-67-75(64,65)66)68-43(63)31(37(42)60)47-23(2)54/h11-12,15-17,19,29-44,46-49,54-56,60-64,66H,6-10,13-14,18,20-23H2,1-5H3,(H,50,57)(H,51,58)(H,52,59)(H,53,65);12-13,28-31,33-48,53-55,60-65H,5-11,14-24H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,66,67,68);26-29,31-46,51-53,58-63H,5-22H2,1-4H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,64,65,66)/b12-11-;13-12-;/t;28-,29-,30-,31-,33-,34?,35-,36-,37-,38-,39?,40?,41-,42-,43-,44-,45?,46+,47+,48+;26-,27-,28-,29-,31-,32-,33-,34-,35-,36-,37?,38?,39-,40-,41-,42-,43?,44+,45+,46+/m.11/s1.
What are the key properties of [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 3395.74 g/mol, XLogP of -11.49, 89 rotatable bonds, 41 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 167667139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).