S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C89H120IN9O33S5 — CID 155618637

About S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 155618637) has the molecular formula C89H120IN9O33S5 and a molecular weight of 2131.21 g/mol. Its IUPAC name is S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 155618637
• Molecular Formula: C89H120IN9O33S5
• Molecular Weight: 2131.21 g/mol
• Exact Mass: 2129.56
• IUPAC Name: S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)C(C)C)cc1)[C@H]1CO[C@@H](OC2[C@H](O[C@H]3C#C/C=C\C#C[C@@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSSC)OC(C)[C@@H](NO[C@H]3CC(O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5OC(C)[C@H](O)[C@H](OC)C5O)c(OC)c4OC)C(C)O3)[C@@H]2O)C[C@H]1OC
• InChI: InChI=1S/C89H120IN9O33S5/c1-15-99(62(102)41-91-85(109)124-42-51-27-29-52(30-28-51)94-80(106)47(5)93-81(107)68(45(2)3)95-87(111)122-36-35-121-34-33-92-137(114,115)98-88(112)125-43-55-53-24-20-16-17-21-25-54(53)55)57-44-123-63(39-61(57)116-9)130-77-72(104)69(48(6)127-84(77)129-60-26-22-18-19-23-32-89(113)40-59(101)70(96-86(110)120-13)66(60)56(89)31-37-134-136-133-14)97-132-64-38-58(100)79(50(8)126-64)135-82(108)65-46(4)67(90)75(78(119-12)74(65)117-10)131-83-73(105)76(118-11)71(103)49(7)128-83/h18-19,27-31,45,47-50,53-55,57-58,60-61,63-64,68-69,71-73,76-77,79,83-84,92,97,100,103-105,113H,15,20-21,24-25,33-44H2,1-14H3,(H,91,109)(H,93,107)(H,94,106)(H,95,111)(H,96,110)(H,98,112)/b19-18-,56-31+/t47-,48?,49?,50?,53-,54+,55?,57-,58?,60-,61+,63-,64-,68-,69+,71-,72-,73?,76-,77?,79+,83-,84-,89+/m0/s1
• InChIKey: DFKMCBXGSQXKPH-HXDNVIHXSA-N
• XLogP: 4.57
• TPSA: 545.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 42
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2131.21
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 155618637) is S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)C(C)C)cc1)[C@H]1CO[C@@H](OC2[C@H](O[C@H]3C#C/C=C\C#C[C@@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSSC)OC(C)[C@@H](NO[C@H]3CC(O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5OC(C)[C@H](O)[C@H](OC)C5O)c(OC)c4OC)C(C)O3)[C@@H]2O)C[C@H]1OC.

What is the InChIKey of S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is DFKMCBXGSQXKPH-HXDNVIHXSA-N. The full InChI is InChI=1S/C89H120IN9O33S5/c1-15-99(62(102)41-91-85(109)124-42-51-27-29-52(30-28-51)94-80(106)47(5)93-81(107)68(45(2)3)95-87(111)122-36-35-121-34-33-92-137(114,115)98-88(112)125-43-55-53-24-20-16-17-21-25-54(53)55)57-44-123-63(39-61(57)116-9)130-77-72(104)69(48(6)127-84(77)129-60-26-22-18-19-23-32-89(113)40-59(101)70(96-86(110)120-13)66(60)56(89)31-37-134-136-133-14)97-132-64-38-58(100)79(50(8)126-64)135-82(108)65-46(4)67(90)75(78(119-12)74(65)117-10)131-83-73(105)76(118-11)71(103)49(7)128-83/h18-19,27-31,45,47-50,53-55,57-58,60-61,63-64,68-69,71-73,76-77,79,83-84,92,97,100,103-105,113H,15,20-21,24-25,33-44H2,1-14H3,(H,91,109)(H,93,107)(H,94,106)(H,95,111)(H,96,110)(H,98,112)/b19-18-,56-31+/t47-,48?,49?,50?,53-,54+,55?,57-,58?,60-,61+,63-,64-,68-,69+,71-,72-,73?,76-,77?,79+,83-,84-,89+/m0/s1.

What are the key properties of S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2131.21 g/mol, XLogP of 4.57, 42 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3S,6S)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[[2-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,4S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 155618637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).