S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C111H152IN9O37S5 — CID 158163137

About S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 158163137) has the molecular formula C111H152IN9O37S5 and a molecular weight of 2491.70 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 158163137
• Molecular Formula: C111H152IN9O37S5
• Molecular Weight: 2491.70 g/mol
• Exact Mass: 2489.79
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(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](CC(N)=O)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CSC)c(CSC)nc3c2)cc1)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3C4=CCSSC(C)(C)CC(=O)CCCOCCOCCOCCO)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
• InChI: InChI=1S/C111H152IN9O37S5/c1-17-121(86(130)56-114-108(137)151-57-67-27-30-70(31-28-67)116-104(135)69(51-85(113)129)50-80(126)63(4)115-103(134)61(2)48-71(123)33-39-147-43-41-146-38-23-25-79(125)68-29-32-74-75(49-68)118-77(60-160-16)76(117-74)59-159-15)78-58-150-87(53-84(78)140-10)156-100-95(132)92(120-158-88-52-81(127)102(66(7)152-88)162-105(136)89-62(3)91(112)98(101(143-13)97(89)141-11)157-106-96(133)99(142-12)94(131)65(6)154-106)64(5)153-107(100)155-83-26-20-18-19-21-35-111(139)55-82(128)93(119-109(138)144-14)90(83)73(111)34-47-161-163-110(8,9)54-72(124)24-22-37-145-42-45-149-46-44-148-40-36-122/h18-19,27-32,34,49,61,63-66,69,78,81,83-84,87-88,92,94-96,99-100,102,106-107,120,122,127,131-133,139H,17,22-25,33,36-48,50-60H2,1-16H3,(H2,113,129)(H,114,137)(H,115,134)(H,116,135)(H,119,138)/b19-18-,73-34?/t61-,63+,64?,65?,66?,69+,78?,81?,83+,84?,87?,88?,92?,94?,95?,96?,99?,100?,102?,106?,107?,111+/m1/s1
• InChIKey: PCXLIUBAVXMALR-WAZZLURQSA-N
• XLogP: 7.89
• TPSA: 616.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 66
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.70
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 158163137) is S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(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](CC(N)=O)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CSC)c(CSC)nc3c2)cc1)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3C4=CCSSC(C)(C)CC(=O)CCCOCCOCCOCCO)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is PCXLIUBAVXMALR-WAZZLURQSA-N. The full InChI is InChI=1S/C111H152IN9O37S5/c1-17-121(86(130)56-114-108(137)151-57-67-27-30-70(31-28-67)116-104(135)69(51-85(113)129)50-80(126)63(4)115-103(134)61(2)48-71(123)33-39-147-43-41-146-38-23-25-79(125)68-29-32-74-75(49-68)118-77(60-160-16)76(117-74)59-159-15)78-58-150-87(53-84(78)140-10)156-100-95(132)92(120-158-88-52-81(127)102(66(7)152-88)162-105(136)89-62(3)91(112)98(101(143-13)97(89)141-11)157-106-96(133)99(142-12)94(131)65(6)154-106)64(5)153-107(100)155-83-26-20-18-19-21-35-111(139)55-82(128)93(119-109(138)144-14)90(83)73(111)34-47-161-163-110(8,9)54-72(124)24-22-37-145-42-45-149-46-44-148-40-36-122/h18-19,27-32,34,49,61,63-66,69,78,81,83-84,87-88,92,94-96,99-100,102,106-107,120,122,127,131-133,139H,17,22-25,33,36-48,50-60H2,1-16H3,(H2,113,129)(H,114,137)(H,115,134)(H,116,135)(H,119,138)/b19-18-,73-34?/t61-,63+,64?,65?,66?,69+,78?,81?,83+,84?,87?,88?,92?,94?,95?,96?,99?,100?,102?,106?,107?,111+/m1/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2491.70 g/mol, XLogP of 7.89, 66 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-13-[2-[[7-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxoheptan-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] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 158163137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).