S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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

C96H138IN11O32S5 — CID 131981699

About S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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 131981699) has the molecular formula C96H138IN11O32S5 and a molecular weight of 2245.44 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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: 131981699
• Molecular Formula: C96H138IN11O32S5
• Molecular Weight: 2245.44 g/mol
• Exact Mass: 2243.72
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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](C)NC(=O)[C@@H](NC(=O)CCCn2nnc(CSC)c2CSC)C(C)C)cc1)C1COCC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CCC(=O)NCCOCCOCCOCCO)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)C1OC
• InChI: InChI=1S/C96H138IN11O32S5/c1-18-107(70(114)46-99-93(121)133-47-58-26-28-59(29-27-58)101-88(118)54(5)100-89(119)75(52(2)3)102-69(113)25-23-35-108-63(51-142-17)61(50-141-16)104-106-108)62-48-132-49-67(81(62)124-11)137-85-79(116)76(105-140-71-44-64(110)87(57(8)134-71)144-90(120)72-53(4)74(97)83(86(127-14)82(72)125-12)139-91-80(117)84(126-13)78(115)56(7)136-91)55(6)135-92(85)138-66-24-21-19-20-22-32-96(123)45-65(111)77(103-94(122)128-15)73(66)60(96)31-43-143-145-95(9,10)33-30-68(112)98-34-37-129-39-41-131-42-40-130-38-36-109/h19-20,26-29,31,52,54-57,62,64,66-67,71,75-76,78-81,84-85,87,91-92,105,109-110,115-117,123H,18,23,25,30,33-51H2,1-17H3,(H,98,112)(H,99,121)(H,100,119)(H,101,118)(H,102,113)(H,103,122)/b20-19-,60-31+/t54-,55?,56?,57?,62?,64?,66-,67?,71?,75-,76?,78?,79?,80?,81?,84?,85?,87?,91?,92?,96-/m0/s1
• InChIKey: BRLCYESHYWAEHH-SEDHIRPASA-N
• XLogP: 4.84
• TPSA: 550.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 54
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.44
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

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)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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 131981699) is S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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](C)NC(=O)[C@@H](NC(=O)CCCn2nnc(CSC)c2CSC)C(C)C)cc1)C1COCC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CCC(=O)NCCOCCOCCOCCO)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)C1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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 BRLCYESHYWAEHH-SEDHIRPASA-N. The full InChI is InChI=1S/C96H138IN11O32S5/c1-18-107(70(114)46-99-93(121)133-47-58-26-28-59(29-27-58)101-88(118)54(5)100-89(119)75(52(2)3)102-69(113)25-23-35-108-63(51-142-17)61(50-141-16)104-106-108)62-48-132-49-67(81(62)124-11)137-85-79(116)76(105-140-71-44-64(110)87(57(8)134-71)144-90(120)72-53(4)74(97)83(86(127-14)82(72)125-12)139-91-80(117)84(126-13)78(115)56(7)136-91)55(6)135-92(85)138-66-24-21-19-20-22-32-96(123)45-65(111)77(103-94(122)128-15)73(66)60(96)31-43-143-145-95(9,10)33-30-68(112)98-34-37-129-39-41-131-42-40-130-38-36-109/h19-20,26-29,31,52,54-57,62,64,66-67,71,75-76,78-81,84-85,87,91-92,105,109-110,115-117,123H,18,23,25,30,33-51H2,1-17H3,(H,98,112)(H,99,121)(H,100,119)(H,101,118)(H,102,113)(H,103,122)/b20-19-,60-31+/t54-,55?,56?,57?,62?,64?,66-,67?,71?,75-,76?,78?,79?,80?,81?,84?,85?,87?,91?,92?,96-/m0/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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 2245.44 g/mol, XLogP of 4.84, 54 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[4-[4,5-bis(methylsulfanylmethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-13-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-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 131981699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).