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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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

C96H127Br2IN12O32S3 — CID 131981606

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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 131981606) has the molecular formula C96H127Br2IN12O32S3 and a molecular weight of 2344.04 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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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: 131981606
• Molecular Formula: C96H127Br2IN12O32S3
• Molecular Weight: 2344.04 g/mol
• Exact Mass: 2340.53
• 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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)C)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/C96H127Br2IN12O32S3/c1-16-63(112)80(130-12)79(119)90(124)142-82-75(99)48(3)73(81(131-13)84(82)132-14)91(125)145-85-52(7)138-72(40-64(85)113)143-110-76-51(6)139-92(140-66-22-20-18-19-21-31-96(128)42-65(114)77(109-94(127)133-15)74(66)56(96)30-37-144-146-95(8,9)10)83(78(76)118)141-71-41-67(129-11)62(47-136-71)111(17-2)70(117)45-102-93(126)137-46-53-23-26-55(27-24-53)105-89(123)59(39-68(100)115)108-87(121)50(5)104-86(120)49(4)103-69(116)29-33-134-35-36-135-34-32-101-88(122)54-25-28-57-58(38-54)107-61(44-98)60(43-97)106-57/h18-19,23-28,30,38,49-52,59,62-64,66-67,71-72,76,78-80,83,85,90,92,110,112-113,118-119,124,128H,16-17,29,32-37,39-47H2,1-15H3,(H2,100,115)(H,101,122)(H,102,126)(H,103,116)(H,104,120)(H,105,123)(H,108,121)(H,109,127)/b19-18-,56-30+/t49-,50-,51?,52?,59-,62?,63?,64?,66-,67?,71?,72?,76?,78?,79?,80?,83?,85?,90?,92?,96-/m0/s1
• InChIKey: YPRMONKNFXROKH-ONRCTWTQSA-N
• XLogP: 4.76
• TPSA: 598.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 50
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2344.04
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 131981606) 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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)C)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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 YPRMONKNFXROKH-ONRCTWTQSA-N. The full InChI is InChI=1S/C96H127Br2IN12O32S3/c1-16-63(112)80(130-12)79(119)90(124)142-82-75(99)48(3)73(81(131-13)84(82)132-14)91(125)145-85-52(7)138-72(40-64(85)113)143-110-76-51(6)139-92(140-66-22-20-18-19-21-31-96(128)42-65(114)77(109-94(127)133-15)74(66)56(96)30-37-144-146-95(8,9)10)83(78(76)118)141-71-41-67(129-11)62(47-136-71)111(17-2)70(117)45-102-93(126)137-46-53-23-26-55(27-24-53)105-89(123)59(39-68(100)115)108-87(121)50(5)104-86(120)49(4)103-69(116)29-33-134-35-36-135-34-32-101-88(122)54-25-28-57-58(38-54)107-61(44-98)60(43-97)106-57/h18-19,23-28,30,38,49-52,59,62-64,66-67,71-72,76,78-80,83,85,90,92,110,112-113,118-119,124,128H,16-17,29,32-37,39-47H2,1-15H3,(H2,100,115)(H,101,122)(H,102,126)(H,103,116)(H,104,120)(H,105,123)(H,108,121)(H,109,127)/b19-18-,56-30+/t49-,50-,51?,52?,59-,62?,63?,64?,66-,67?,71?,72?,76?,78?,79?,80?,83?,85?,90?,92?,96-/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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 2344.04 g/mol, XLogP of 4.76, 50 rotatable bonds, 15 hydrogen bond donors, and 38 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-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 131981606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).