S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C99H138IN9O36S4 — CID 159407646

About S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 159407646) has the molecular formula C99H138IN9O36S4 and a molecular weight of 2285.39 g/mol. Its IUPAC name is S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 159407646
• Molecular Formula: C99H138IN9O36S4
• Molecular Weight: 2285.39 g/mol
• Exact Mass: 2283.72
• IUPAC Name: S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-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)CC(=O)[C@@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)C(C)C)cc1)[C@H]1CO[C@@H](OC2[C@H](O[C@H]3C#C/C=C\C#C[C@@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)NCCOCCOC)OC(C)[C@@H](NO[C@H]3C[C@@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5OC(C)[C@H](O)C(OC)[C@@H]5O)c(OC)c4OC)C(C)O3)[C@@H]2O)CC1OC
• InChI: InChI=1S/C99H138IN9O36S4/c1-17-109(72(114)49-102-94(120)137-50-59-29-31-60(32-30-59)104-90(118)54(4)44-66(110)78(53(2)3)105-96(122)135-42-41-134-38-36-103-149(125,126)108-97(123)138-51-63-61-26-22-18-19-23-27-62(61)63)65-52-136-73(46-70(65)128-12)143-87-82(116)79(107-145-74-45-67(111)89(58(8)139-74)147-91(119)75-55(5)77(100)85(88(131-15)84(75)129-13)144-92-83(117)86(130-14)81(115)57(7)141-92)56(6)140-93(87)142-69-28-24-20-21-25-34-99(124)47-68(112)80(106-95(121)132-16)76(69)64(99)33-43-146-148-98(9,10)48-71(113)101-35-37-133-40-39-127-11/h20-21,29-33,53-54,56-58,61-63,65,67,69-70,73-74,78-79,81-83,86-87,89,92-93,103,107,111,115-117,124H,17,22-23,26-27,35-52H2,1-16H3,(H,101,113)(H,102,120)(H,104,118)(H,105,122)(H,106,121)(H,108,123)/b21-20-,64-33+/t54-,56?,57?,58?,61-,62+,63?,65+,67-,69+,70?,73+,74+,78+,79-,81+,82+,83+,86?,87?,89-,92+,93+,99-/m1/s1
• InChIKey: LODYNDLVWSYXMD-FDZLAAFCSA-N
• XLogP: 5.33
• TPSA: 580.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 51
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2285.39
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 159407646) is S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-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)CC(=O)[C@@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)C(C)C)cc1)[C@H]1CO[C@@H](OC2[C@H](O[C@H]3C#C/C=C\C#C[C@@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)NCCOCCOC)OC(C)[C@@H](NO[C@H]3C[C@@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5OC(C)[C@H](O)C(OC)[C@@H]5O)c(OC)c4OC)C(C)O3)[C@@H]2O)CC1OC.

What is the InChIKey of S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is LODYNDLVWSYXMD-FDZLAAFCSA-N. The full InChI is InChI=1S/C99H138IN9O36S4/c1-17-109(72(114)49-102-94(120)137-50-59-29-31-60(32-30-59)104-90(118)54(4)44-66(110)78(53(2)3)105-96(122)135-42-41-134-38-36-103-149(125,126)108-97(123)138-51-63-61-26-22-18-19-23-27-62(61)63)65-52-136-73(46-70(65)128-12)143-87-82(116)79(107-145-74-45-67(111)89(58(8)139-74)147-91(119)75-55(5)77(100)85(88(131-15)84(75)129-13)144-92-83(117)86(130-14)81(115)57(7)141-92)56(6)140-93(87)142-69-28-24-20-21-25-34-99(124)47-68(112)80(106-95(121)132-16)76(69)64(99)33-43-146-148-98(9,10)48-71(113)101-35-37-133-40-39-127-11/h20-21,29-33,53-54,56-58,61-63,65,67,69-70,73-74,78-79,81-83,86-87,89,92-93,103,107,111,115-117,124H,17,22-23,26-27,35-52H2,1-16H3,(H,101,113)(H,102,120)(H,104,118)(H,105,122)(H,106,121)(H,108,123)/b21-20-,64-33+/t54-,56?,57?,58?,61-,62+,63?,65+,67-,69+,70?,73+,74+,78+,79-,81+,82+,83+,86?,87?,89-,92+,93+,99-/m1/s1.

What are the key properties of S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2285.39 g/mol, XLogP of 5.33, 51 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3S,4R,6S)-6-[[(3S,4S,6R)-5-[(2S,5S)-5-[[2-[[4-[[(2R,5S)-5-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[4-[2-(2-methoxyethoxy)ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-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-[(2S,3S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 159407646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).