S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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

C57H78IN3O22S4 — CID 10171092

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 10171092) has the molecular formula C57H78IN3O22S4 and a molecular weight of 1412.42 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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: 10171092
• Molecular Formula: C57H78IN3O22S4
• Molecular Weight: 1412.42 g/mol
• Exact Mass: 1411.30
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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: C#C/C=C\C#CC(O[C@@H]1O[C@H](C)[C@@H](NO[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@H](O)[C@H]1O[C@H]1C[C@H](OC)[C@@H](N(C)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSSC
• InChI: InChI=1S/C57H78IN3O22S4/c1-15-16-17-18-19-35(40-31(20-21-85-87-84-14)57(7,70)24-34(64)43(40)59-56(69)75-13)80-55-50(81-37-23-36(71-9)32(25-76-37)61(8)30(6)62)45(66)42(27(3)78-55)60-83-38-22-33(63)52(29(5)77-38)86-53(68)39-26(2)41(58)48(51(74-12)47(39)72-10)82-54-46(67)49(73-11)44(65)28(4)79-54/h1,16-17,20,27-29,32-33,35-38,42,44-46,49-50,52,54-55,60,63,65-67,70H,21-25H2,2-14H3,(H,59,69)/b17-16-,31-20+/t27-,28+,29-,32+,33+,35?,36+,37+,38+,42-,44+,45+,46-,49-,50-,52-,54+,55+,57+/m1/s1
• InChIKey: UKVUWJDJXRLPFN-VBMNBVIKSA-N
• XLogP: 3.70
• TPSA: 316.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.42
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 10171092) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 C#C/C=C\C#CC(O[C@@H]1O[C@H](C)[C@@H](NO[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@H](O)[C@H]1O[C@H]1C[C@H](OC)[C@@H](N(C)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)C[C@](C)(O)/C1=C/CSSSC.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 UKVUWJDJXRLPFN-VBMNBVIKSA-N. The full InChI is InChI=1S/C57H78IN3O22S4/c1-15-16-17-18-19-35(40-31(20-21-85-87-84-14)57(7,70)24-34(64)43(40)59-56(69)75-13)80-55-50(81-37-23-36(71-9)32(25-76-37)61(8)30(6)62)45(66)42(27(3)78-55)60-83-38-22-33(63)52(29(5)77-38)86-53(68)39-26(2)41(58)48(51(74-12)47(39)72-10)82-54-46(67)49(73-11)44(65)28(4)79-54/h1,16-17,20,27-29,32-33,35-38,42,44-46,49-50,52,54-55,60,63,65-67,70H,21-25H2,2-14H3,(H,59,69)/b17-16-,31-20+/t27-,28+,29-,32+,33+,35?,36+,37+,38+,42-,44+,45+,46-,49-,50-,52-,54+,55+,57+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 1412.42 g/mol, XLogP of 3.70, 22 rotatable bonds, 7 hydrogen bond donors, and 27 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-[acetyl(methyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(5S,6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-(methyltrisulfanyl)ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 10171092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).