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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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

C97H144IN11O32S5 — CID 174069948

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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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 174069948) has the molecular formula C97H144IN11O32S5 and a molecular weight of 2263.50 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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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: 174069948
• Molecular Formula: C97H144IN11O32S5
• Molecular Weight: 2263.50 g/mol
• Exact Mass: 2261.76
• 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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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: CC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(N(CC)C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCn3nnc(CSC)c3CSC)C(C)C)cc2)CO1)C1/C(=C\CSSC(C)(C)CCC(=O)NCCOCCOCCOCCO)[C@@H](O)CC(=O)C1NC(=O)OC
• InChI: InChI=1S/C97H144IN11O32S5/c1-19-21-22-23-24-26-68(76-61(65(111)45-66(112)80(76)104-96(124)129-16)33-44-144-146-97(10,11)34-32-70(114)99-35-38-130-40-42-132-43-41-131-39-37-110)138-94-87(82(118)79(56(7)136-94)106-141-74-46-67(113)89(58(9)135-74)145-92(122)75-54(5)77(98)85(88(128-15)84(75)126-13)140-93-83(119)86(127-14)81(117)57(8)137-93)139-73-47-69(125-12)63(50-133-73)108(20-2)72(116)48-100-95(123)134-49-59-28-30-60(31-29-59)102-90(120)55(6)101-91(121)78(53(3)4)103-71(115)27-25-36-109-64(52-143-18)62(51-142-17)105-107-109/h22-23,28-31,33,53,55-58,63,65,67-69,73-74,76,78-83,86-87,89,93-94,106,110-111,113,117-119H,20,25,27,32,34-52H2,1-18H3,(H,99,114)(H,100,123)(H,101,121)(H,102,120)(H,103,115)(H,104,124)/b23-22-,61-33-/t55-,56?,57?,58?,63?,65-,67?,68-,69?,73?,74?,76?,78-,79?,80?,81?,82?,83?,86?,87?,89?,93?,94?/m0/s1
• InChIKey: WGQOATGXKDAVDB-GNCGYPAYSA-N
• XLogP: 5.55
• TPSA: 550.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 55
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.50
LogP ≤ 5	5.55
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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 174069948) 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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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 CC#C/C=C\C#C[C@H](OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(N(CC)C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCn3nnc(CSC)c3CSC)C(C)C)cc2)CO1)C1/C(=C\CSSC(C)(C)CCC(=O)NCCOCCOCCOCCO)[C@@H](O)CC(=O)C1NC(=O)OC.

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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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 WGQOATGXKDAVDB-GNCGYPAYSA-N. The full InChI is InChI=1S/C97H144IN11O32S5/c1-19-21-22-23-24-26-68(76-61(65(111)45-66(112)80(76)104-96(124)129-16)33-44-144-146-97(10,11)34-32-70(114)99-35-38-130-40-42-132-43-41-131-39-37-110)138-94-87(82(118)79(56(7)136-94)106-141-74-46-67(113)89(58(9)135-74)145-92(122)75-54(5)77(98)85(88(128-15)84(75)126-13)140-93-83(119)86(127-14)81(117)57(8)137-93)139-73-47-69(125-12)63(50-133-73)108(20-2)72(116)48-100-95(123)134-49-59-28-30-60(31-29-59)102-90(120)55(6)101-91(121)78(53(3)4)103-71(115)27-25-36-109-64(52-143-18)62(51-142-17)105-107-109/h22-23,28-31,33,53,55-58,63,65,67-69,73-74,76,78-83,86-87,89,93-94,106,110-111,113,117-119H,20,25,27,32,34-52H2,1-18H3,(H,99,114)(H,100,123)(H,101,121)(H,102,120)(H,103,115)(H,104,124)/b23-22-,61-33-/t55-,56?,57?,58?,63?,65-,67?,68-,69?,73?,74?,76?,78-,79?,80?,81?,82?,83?,86?,87?,89?,93?,94?/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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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 2263.50 g/mol, XLogP of 5.55, 55 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-2-yl]oxy-4-hydroxy-6-[(Z,1R)-1-[(2E,3S)-3-hydroxy-2-[2-[[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-6-(methoxycarbonylamino)-5-oxocyclohexyl]oct-4-en-2,6-diynoxy]-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 174069948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).