S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C86H122IN11O28S3 — CID 146236400

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 146236400) has the molecular formula C86H122IN11O28S3 and a molecular weight of 1981.08 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 146236400
• Molecular Formula: C86H122IN11O28S3
• Molecular Weight: 1981.08 g/mol
• Exact Mass: 1979.67
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC3CCNCC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
• InChI: InChI=1S/C86H122IN11O28S3/c1-14-98(85(111)119-41-49-25-27-50(28-26-49)93-77(105)54(23-21-34-91-83(89)109)94-79(107)65(43(2)3)95-78(106)53(92-48(8)99)22-18-20-33-88)55-42-118-60(39-59(55)113-9)124-74-69(103)66(45(5)121-82(74)123-58-24-17-15-16-19-32-86(112)40-57(101)67(96-84(110)117-13)63(58)52(86)31-37-127-129-51-29-35-90-36-30-51)97-126-61-38-56(100)76(47(7)120-61)128-80(108)62-44(4)64(87)72(75(116-12)71(62)114-10)125-81-70(104)73(115-11)68(102)46(6)122-81/h15-16,25-28,31,43,45-47,51,53-56,58-61,65-66,68-70,73-74,76,81-82,90,97,100,102-104,112H,14,18,20-23,29-30,33-42,88H2,1-13H3,(H,92,99)(H,93,105)(H,94,107)(H,95,106)(H,96,110)(H3,89,91,109)/b16-15?,52-31+/t45-,46+,47-,53+,54+,55+,56+,58+,59+,60+,61+,65+,66-,68+,69+,70-,73-,74-,76-,81+,82+,86+/m1/s1
• InChIKey: DXYDCFMRJGOGAR-VKSYMKCUSA-N
• XLogP: 3.37
• TPSA: 535.52 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 40
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.08
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

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-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 146236400) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC3CCNCC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is DXYDCFMRJGOGAR-VKSYMKCUSA-N. The full InChI is InChI=1S/C86H122IN11O28S3/c1-14-98(85(111)119-41-49-25-27-50(28-26-49)93-77(105)54(23-21-34-91-83(89)109)94-79(107)65(43(2)3)95-78(106)53(92-48(8)99)22-18-20-33-88)55-42-118-60(39-59(55)113-9)124-74-69(103)66(45(5)121-82(74)123-58-24-17-15-16-19-32-86(112)40-57(101)67(96-84(110)117-13)63(58)52(86)31-37-127-129-51-29-35-90-36-30-51)97-126-61-38-56(100)76(47(7)120-61)128-80(108)62-44(4)64(87)72(75(116-12)71(62)114-10)125-81-70(104)73(115-11)68(102)46(6)122-81/h15-16,25-28,31,43,45-47,51,53-56,58-61,65-66,68-70,73-74,76,81-82,90,97,100,102-104,112H,14,18,20-23,29-30,33-42,88H2,1-13H3,(H,92,99)(H,93,105)(H,94,107)(H,95,106)(H,96,110)(H3,89,91,109)/b16-15?,52-31+/t45-,46+,47-,53+,54+,55+,56+,58+,59+,60+,61+,65+,66-,68+,69+,70-,73-,74-,76-,81+,82+,86+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 1981.08 g/mol, XLogP of 3.37, 40 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 146236400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).