[6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate

C64H95N11O25S — CID 156595608

About [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate

[6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate (PubChem CID 156595608) has the molecular formula C64H95N11O25S and a molecular weight of 1450.58 g/mol. Its IUPAC name is [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate.

Molecular Properties

• Compound Name: [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate
• PubChem CID: 156595608
• Molecular Formula: C64H95N11O25S
• Molecular Weight: 1450.58 g/mol
• Exact Mass: 1449.62
• IUPAC Name: [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate
• 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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)nn1)NC(C)=O)C(N)=O)C(C)(C)CC2CS(=O)(=O)[O-]
• InChI: InChI=1S/C64H95N11O25S/c1-5-73-17-10-12-33-20-39-43(22-41(33)73)96-44-23-42-36(21-40(44)69-39)34(31-101(91,92)93)24-64(3,4)75(42)19-11-15-48(79)66-16-8-6-13-37(59(65)89)70-49(80)25-67-60(90)38(68-32(2)78)14-7-9-18-74-26-35(71-72-74)29-94-62-57(88)58(100-63-56(87)54(85)51(82)46(28-77)98-63)52(83)47(99-62)30-95-61-55(86)53(84)50(81)45(27-76)97-61/h20-23,26,34,37-38,45-47,50-58,61-63,76-77,81-88H,5-19,24-25,27-31H2,1-4H3,(H6-,65,66,67,68,70,78,79,80,89,90,91,92,93)/t34?,37-,38-,45+,46+,47+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61-,62-,63+/m0/s1
• InChIKey: FVMWUNWKQRZJFX-NJNUUHGJSA-N
• XLogP: -6.10
• TPSA: 532.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.58
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

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-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate?

The IUPAC name of [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate (CID 156595608) is [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate.

What is the SMILES notation for [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate?

The canonical SMILES for [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate 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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)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-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate?

The InChIKey is FVMWUNWKQRZJFX-NJNUUHGJSA-N. The full InChI is InChI=1S/C64H95N11O25S/c1-5-73-17-10-12-33-20-39-43(22-41(33)73)96-44-23-42-36(21-40(44)69-39)34(31-101(91,92)93)24-64(3,4)75(42)19-11-15-48(79)66-16-8-6-13-37(59(65)89)70-49(80)25-67-60(90)38(68-32(2)78)14-7-9-18-74-26-35(71-72-74)29-94-62-57(88)58(100-63-56(87)54(85)51(82)46(28-77)98-63)52(83)47(99-62)30-95-61-55(86)53(84)50(81)45(27-76)97-61/h20-23,26,34,37-38,45-47,50-58,61-63,76-77,81-88H,5-19,24-25,27-31H2,1-4H3,(H6-,65,66,67,68,70,78,79,80,89,90,91,92,93)/t34?,37-,38-,45+,46+,47+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61-,62-,63+/m0/s1.

What are the key properties of [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate?

[6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate has a molecular weight of 1450.58 g/mol, XLogP of -6.10, 33 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[[(5S)-5-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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]methanesulfonate is sourced from PubChem (CID 156595608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).