S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate

C105H144Br2IN13O37S3 — CID 131981783

About S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate

S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate (PubChem CID 131981783) has the molecular formula C105H144Br2IN13O37S3 and a molecular weight of 2563.27 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate
• PubChem CID: 131981783
• Molecular Formula: C105H144Br2IN13O37S3
• Molecular Weight: 2563.27 g/mol
• Exact Mass: 2559.64
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate
• SMILES: CCC(O)C(OC)C(O)C(O)Oc1c(I)c(C)c(C(=O)SC2C(O)CC(ONC3C(C)OC(O[C@H]4C#C/C=C\C#C[C@]5(O)CC(=O)C(NC(=O)OC)=C4/C5=C\CSSC(C)(C)CC(=O)NCCOCCOCCOCCO)C(OC4CC(OC)C(N(CC)C(=O)CNC(=O)OCc5ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c6ccc7nc(CBr)c(CBr)nc7c6)cc5)CO4)C3O)OC2C)c(OC)c1OC
• InChI: InChI=1S/C105H144Br2IN13O37S3/c1-15-71(123)89(142-11)88(131)99(136)157-91-84(108)56(3)82(90(143-12)93(91)144-13)100(137)160-94-60(7)153-81(47-72(94)124)158-120-85-59(6)154-101(155-74-21-19-17-18-20-30-105(140)49-73(125)86(119-103(139)145-14)83(74)64(105)29-44-159-161-104(8,9)50-78(128)110-31-35-147-40-42-150-43-41-149-37-33-122)92(87(85)130)156-80-48-75(141-10)70(55-151-80)121(16-2)79(129)53-112-102(138)152-54-61-22-25-63(26-23-61)115-98(135)67(46-76(109)126)118-96(133)58(5)114-95(132)57(4)113-77(127)28-34-146-38-39-148-36-32-111-97(134)62-24-27-65-66(45-62)117-69(52-107)68(51-106)116-65/h17-18,22-27,29,45,57-60,67,70-72,74-75,80-81,85,87-89,92,94,99,101,120,122-124,130-131,136,140H,15-16,28,31-44,46-55H2,1-14H3,(H2,109,126)(H,110,128)(H,111,134)(H,112,138)(H,113,127)(H,114,132)(H,115,135)(H,118,133)(H,119,139)/b18-17-,64-29+/t57-,58-,59?,60?,67-,70?,71?,72?,74-,75?,80?,81?,85?,87?,88?,89?,92?,94?,99?,101?,105-/m0/s1
• InChIKey: VUIOCDDRUCOLGN-VHVSFEJXSA-N
• XLogP: 3.29
• TPSA: 675.90 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 64
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2563.27
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate (CID 131981783) is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate.

What is the SMILES notation for S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The canonical SMILES for S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate is CCC(O)C(OC)C(O)C(O)Oc1c(I)c(C)c(C(=O)SC2C(O)CC(ONC3C(C)OC(O[C@H]4C#C/C=C\C#C[C@]5(O)CC(=O)C(NC(=O)OC)=C4/C5=C\CSSC(C)(C)CC(=O)NCCOCCOCCOCCO)C(OC4CC(OC)C(N(CC)C(=O)CNC(=O)OCc5ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c6ccc7nc(CBr)c(CBr)nc7c6)cc5)CO4)C3O)OC2C)c(OC)c1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The InChIKey is VUIOCDDRUCOLGN-VHVSFEJXSA-N. The full InChI is InChI=1S/C105H144Br2IN13O37S3/c1-15-71(123)89(142-11)88(131)99(136)157-91-84(108)56(3)82(90(143-12)93(91)144-13)100(137)160-94-60(7)153-81(47-72(94)124)158-120-85-59(6)154-101(155-74-21-19-17-18-20-30-105(140)49-73(125)86(119-103(139)145-14)83(74)64(105)29-44-159-161-104(8,9)50-78(128)110-31-35-147-40-42-150-43-41-149-37-33-122)92(87(85)130)156-80-48-75(141-10)70(55-151-80)121(16-2)79(129)53-112-102(138)152-54-61-22-25-63(26-23-61)115-98(135)67(46-76(109)126)118-96(133)58(5)114-95(132)57(4)113-77(127)28-34-146-38-39-148-36-32-111-97(134)62-24-27-65-66(45-62)117-69(52-107)68(51-106)116-65/h17-18,22-27,29,45,57-60,67,70-72,74-75,80-81,85,87-89,92,94,99,101,120,122-124,130-131,136,140H,15-16,28,31-44,46-55H2,1-14H3,(H2,109,126)(H,110,128)(H,111,134)(H,112,138)(H,113,127)(H,114,132)(H,115,135)(H,118,133)(H,119,139)/b18-17-,64-29+/t57-,58-,59?,60?,67-,70?,71?,72?,74-,75?,80?,81?,85?,87?,88?,89?,92?,94?,99?,101?,105-/m0/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate has a molecular weight of 2563.27 g/mol, XLogP of 3.29, 64 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-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] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate is sourced from PubChem (CID 131981783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).