S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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

C88H121IN8O28S3 — CID 122641553

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 122641553) has the molecular formula C88H121IN8O28S3 and a molecular weight of 1962.07 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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: 122641553
• Molecular Formula: C88H121IN8O28S3
• Molecular Weight: 1962.07 g/mol
• Exact Mass: 1960.65
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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(C)=O)[C@H]1CO[C@@H](O[C@H]2[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)CCC(=O)NCCO/N=C(/C)c3ccc(OCCCC(=O)NCCNCCCCCCN4C(=O)C=CC4=O)cc3)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/C88H121IN8O28S3/c1-15-96(54(7)98)58-48-117-67(46-62(58)111-10)123-80-75(106)72(95-125-68-45-59(99)82(53(6)119-68)127-83(108)69-49(2)71(89)78(81(114-13)77(69)112-11)124-84-76(107)79(113-12)74(105)52(5)121-84)51(4)120-85(80)122-61-25-20-16-17-21-35-88(110)47-60(100)73(93-86(109)115-14)70(61)57(88)34-44-126-128-87(8,9)36-33-64(102)92-40-43-118-94-50(3)55-27-29-56(30-28-55)116-42-24-26-63(101)91-39-38-90-37-22-18-19-23-41-97-65(103)31-32-66(97)104/h16-17,27-32,34,51-53,58-59,61-62,67-68,72,74-76,79-80,82,84-85,90,95,99,105-107,110H,15,18-19,22-24,26,33,36-48H2,1-14H3,(H,91,101)(H,92,102)(H,93,109)/b17-16-,57-34+,94-50-/t51-,52+,53-,58+,59+,61+,62+,67+,68+,72-,74+,75-,76-,79-,80-,82-,84+,85+,88+/m1/s1
• InChIKey: INYZNYTYFIMINT-SDLVVMAASA-N
• XLogP: 5.64
• TPSA: 455.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 45
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.07
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	10
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': 'imine_1', '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-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 122641553) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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(C)=O)[C@H]1CO[C@@H](O[C@H]2[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)CCC(=O)NCCO/N=C(/C)c3ccc(OCCCC(=O)NCCNCCCCCCN4C(=O)C=CC4=O)cc3)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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 INYZNYTYFIMINT-SDLVVMAASA-N. The full InChI is InChI=1S/C88H121IN8O28S3/c1-15-96(54(7)98)58-48-117-67(46-62(58)111-10)123-80-75(106)72(95-125-68-45-59(99)82(53(6)119-68)127-83(108)69-49(2)71(89)78(81(114-13)77(69)112-11)124-84-76(107)79(113-12)74(105)52(5)121-84)51(4)120-85(80)122-61-25-20-16-17-21-35-88(110)47-60(100)73(93-86(109)115-14)70(61)57(88)34-44-126-128-87(8,9)36-33-64(102)92-40-43-118-94-50(3)55-27-29-56(30-28-55)116-42-24-26-63(101)91-39-38-90-37-22-18-19-23-41-97-65(103)31-32-66(97)104/h16-17,27-32,34,51-53,58-59,61-62,67-68,72,74-76,79-80,82,84-85,90,95,99,105-107,110H,15,18-19,22-24,26,33,36-48H2,1-14H3,(H,91,101)(H,92,102)(H,93,109)/b17-16-,57-34+,94-50-/t51-,52+,53-,58+,59+,61+,62+,67+,68+,72-,74+,75-,76-,79-,80-,82-,84+,85+,88+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 1962.07 g/mol, XLogP of 5.64, 45 rotatable bonds, 10 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,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[5-[2-[(Z)-1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 122641553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).