S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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

C56H79IN2O19S3 — CID 162166204

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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 162166204) has the molecular formula C56H79IN2O19S3 and a molecular weight of 1307.35 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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: 162166204
• Molecular Formula: C56H79IN2O19S3
• Molecular Weight: 1307.35 g/mol
• Exact Mass: 1306.35
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CCCC#C[C@]4(O)CC(=O)C(C)=C3/C4=C\CSSC(C)C)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/C56H79IN2O19S3/c1-13-58-33-25-71-38(23-37(33)67-9)76-50-45(63)43(29(6)73-55(50)75-36-18-16-14-15-17-20-56(66)24-35(61)27(4)40(36)32(56)19-21-79-81-26(2)3)59-78-39-22-34(60)52(31(8)72-39)80-53(65)41-28(5)42(57)48(51(70-12)47(41)68-10)77-54-46(64)49(69-11)44(62)30(7)74-54/h19,26,29-31,33-34,36-39,43-46,49-50,52,54-55,58-60,62-64,66H,13-15,21-25H2,1-12H3/b32-19+/t29-,30+,31-,33+,34+,36+,37+,38+,39+,43-,44+,45+,46-,49-,50-,52-,54+,55+,56+/m1/s1
• InChIKey: ZNDWQMFQGXWWLR-OPWXGRSGSA-N
• XLogP: 4.26
• TPSA: 270.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.35
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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 162166204) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CCCC#C[C@]4(O)CC(=O)C(C)=C3/C4=C\CSSC(C)C)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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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 ZNDWQMFQGXWWLR-OPWXGRSGSA-N. The full InChI is InChI=1S/C56H79IN2O19S3/c1-13-58-33-25-71-38(23-37(33)67-9)76-50-45(63)43(29(6)73-55(50)75-36-18-16-14-15-17-20-56(66)24-35(61)27(4)40(36)32(56)19-21-79-81-26(2)3)59-78-39-22-34(60)52(31(8)72-39)80-53(65)41-28(5)42(57)48(51(70-12)47(41)68-10)77-54-46(64)49(69-11)44(62)30(7)74-54/h19,26,29-31,33-34,36-39,43-46,49-50,52,54-55,58-60,62-64,66H,13-15,21-25H2,1-12H3/b32-19+/t29-,30+,31-,33+,34+,36+,37+,38+,39+,43-,44+,45+,46-,49-,50-,52-,54+,55+,56+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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 1307.35 g/mol, XLogP of 4.26, 21 rotatable bonds, 7 hydrogen bond donors, and 24 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-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-1(12)-en-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 162166204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).