[6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid

C77H117N18O32S3+ — CID 156595616

About [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid

[6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid (PubChem CID 156595616) has the molecular formula C77H117N18O32S3+ and a molecular weight of 1903.08 g/mol. Its IUPAC name is [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid
• PubChem CID: 156595616
• Molecular Formula: C77H117N18O32S3+
• Molecular Weight: 1903.08 g/mol
• Exact Mass: 1901.72
• IUPAC Name: [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid
• SMILES: CC[N+]1=c2cc3c(cc2CCC1)=Nc1cc2c(cc1O3)N(CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCn1cc(CO[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]3O)nn1)NC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCCCn1cc(CO[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]3NC(C)=O)nn1)NC(C)=O)C(N)=O)C(C)(C)CC2CS(=O)(=O)O
• InChI: InChI=1S/C77H116N18O32S3/c1-6-92-22-13-15-46-29-54-58(31-56(46)92)123-59-32-57-50(30-55(59)85-54)47(43-128(110,111)112)33-77(4,5)95(57)25-14-19-62(100)79-20-10-7-16-51(72(78)107)86-64(102)35-82-74(109)53(18-9-12-24-94-37-49(89-91-94)41-122-76-69(106)68(105)71(61(39-97)125-76)127-130(116,117)118)87-63(101)34-81-65(103)42-120-28-27-119-26-21-80-73(108)52(83-44(2)98)17-8-11-23-93-36-48(88-90-93)40-121-75-66(84-45(3)99)67(104)70(60(38-96)124-75)126-129(113,114)115/h29-32,36-37,47,51-53,60-61,66-71,75-76,96-97,104-106H,6-28,33-35,38-43H2,1-5H3,(H12-,78,79,80,81,82,83,84,86,87,98,99,100,101,102,103,107,108,109,110,111,112,113,114,115,116,117,118)/p+1/t47?,51-,52-,53-,60+,61+,66+,67+,68+,69+,70-,71-,75+,76+/m0/s1
• InChIKey: OPZRBTCYRMDEPO-GYKWHWFQSA-O
• XLogP: -6.08
• TPSA: 703.25 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 53
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.08
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid?

The IUPAC name of [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid (CID 156595616) is [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid.

What is the SMILES notation for [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid?

The canonical SMILES for [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid is CC[N+]1=c2cc3c(cc2CCC1)=Nc1cc2c(cc1O3)N(CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCn1cc(CO[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]3O)nn1)NC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCCCn1cc(CO[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]3NC(C)=O)nn1)NC(C)=O)C(N)=O)C(C)(C)CC2CS(=O)(=O)O.

What is the InChIKey of [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid?

The InChIKey is OPZRBTCYRMDEPO-GYKWHWFQSA-O. The full InChI is InChI=1S/C77H116N18O32S3/c1-6-92-22-13-15-46-29-54-58(31-56(46)92)123-59-32-57-50(30-55(59)85-54)47(43-128(110,111)112)33-77(4,5)95(57)25-14-19-62(100)79-20-10-7-16-51(72(78)107)86-64(102)35-82-74(109)53(18-9-12-24-94-37-49(89-91-94)41-122-76-69(106)68(105)71(61(39-97)125-76)127-130(116,117)118)87-63(101)34-81-65(103)42-120-28-27-119-26-21-80-73(108)52(83-44(2)98)17-8-11-23-93-36-48(88-90-93)40-121-75-66(84-45(3)99)67(104)70(60(38-96)124-75)126-129(113,114)115/h29-32,36-37,47,51-53,60-61,66-71,75-76,96-97,104-106H,6-28,33-35,38-43H2,1-5H3,(H12-,78,79,80,81,82,83,84,86,87,98,99,100,101,102,103,107,108,109,110,111,112,113,114,115,116,117,118)/p+1/t47?,51-,52-,53-,60+,61+,66+,67+,68+,69+,70-,71-,75+,76+/m0/s1.

What are the key properties of [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid?

[6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid has a molecular weight of 1903.08 g/mol, XLogP of -6.08, 53 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[[(5S)-5-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-[4-[[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-[4-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-4-oxobutyl]-20-ethyl-7,7-dimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonic acid is sourced from PubChem (CID 156595616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).