2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid

C62H85IN2O22S3 — CID 159204680

About 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid

2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid (PubChem CID 159204680) has the molecular formula C62H85IN2O22S3 and a molecular weight of 1433.46 g/mol. Its IUPAC name is 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid
• PubChem CID: 159204680
• Molecular Formula: C62H85IN2O22S3
• Molecular Weight: 1433.46 g/mol
• Exact Mass: 1432.38
• IUPAC Name: 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid
• SMILES: CCN(CC(=O)O)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)C)C35)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/C62H85IN2O22S3/c1-14-65(26-42(69)70)37-27-80-43(24-41(37)76-10)85-55-50(72)48(32(7)82-60(55)84-40-17-15-16-29(4)18-20-61-36(22-30(5)66)39(68)25-62(61,75)35(46(40)61)19-21-88-90-28(2)3)64-87-44-23-38(67)57(34(9)81-44)89-58(74)45-31(6)47(63)53(56(79-13)52(45)77-11)86-59-51(73)54(78-12)49(71)33(8)83-59/h16,19,28,32-34,36-38,40-41,43-44,46,48-51,54-55,57,59-60,64,67,71-73,75H,14,21-27H2,1-13H3,(H,69,70)/b29-16-,35-19+/t32-,33+,34-,36?,37+,38+,40+,41+,43+,44+,46?,48-,49+,50+,51-,54-,55-,57-,59+,60+,61?,62+/m1/s1
• InChIKey: YQCLPQLKJXHTFD-ZFZCXLAHSA-N
• XLogP: 4.12
• TPSA: 315.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid?

The IUPAC name of 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid (CID 159204680) is 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid.

What is the SMILES notation for 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid?

The canonical SMILES for 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid is CCN(CC(=O)O)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)C)C35)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 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid?

The InChIKey is YQCLPQLKJXHTFD-ZFZCXLAHSA-N. The full InChI is InChI=1S/C62H85IN2O22S3/c1-14-65(26-42(69)70)37-27-80-43(24-41(37)76-10)85-55-50(72)48(32(7)82-60(55)84-40-17-15-16-29(4)18-20-61-36(22-30(5)66)39(68)25-62(61,75)35(46(40)61)19-21-88-90-28(2)3)64-87-44-23-38(67)57(34(9)81-44)89-58(74)45-31(6)47(63)53(56(79-13)52(45)77-11)86-59-51(73)54(78-12)49(71)33(8)83-59/h16,19,28,32-34,36-38,40-41,43-44,46,48-51,54-55,57,59-60,64,67,71-73,75H,14,21-27H2,1-13H3,(H,69,70)/b29-16-,35-19+/t32-,33+,34-,36?,37+,38+,40+,41+,43+,44+,46?,48-,49+,50+,51-,54-,55-,57-,59+,60+,61?,62+/m1/s1.

What are the key properties of 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid?

2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid has a molecular weight of 1433.46 g/mol, XLogP of 4.12, 25 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4S,6S)-6-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-2-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]acetic acid is sourced from PubChem (CID 159204680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).