S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C96H139IN10O29S3 — CID 131981706

About S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 131981706) has the molecular formula C96H139IN10O29S3 and a molecular weight of 2120.31 g/mol. Its IUPAC name is S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 131981706
• Molecular Formula: C96H139IN10O29S3
• Molecular Weight: 2120.31 g/mol
• Exact Mass: 2118.79
• IUPAC Name: S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)N2CCC(C(=O)NC3CCCCCCCC3)CC2)C(C)C)cc1)C1COCC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)C3/C4=C\CSSC(C)C)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5(O)COC(C)C(O)C5OC)c(OC)c4OC)C(C)O3)C2O)C1OC
• InChI: InChI=1S/C96H139IN10O29S3/c1-15-107(94(120)129-48-58-34-36-61(37-35-58)101-88(115)63(30-27-42-99-92(98)118)102-89(116)75(52(2)3)103-69(110)32-26-33-70(111)106-43-38-59(39-44-106)87(114)100-60-28-22-18-16-17-19-23-29-60)64-49-128-50-68(80(64)123-10)133-83-79(113)76(55(7)132-91(83)134-67-31-24-20-21-25-41-95(121)47-66(109)77(104-93(119)127-14)73(67)62(95)40-45-137-139-53(4)5)105-136-71-46-65(108)85(57(9)131-71)138-90(117)72-54(6)74(97)82(84(125-12)81(72)124-11)135-96(122)51-130-56(8)78(112)86(96)126-13/h20-21,34-37,40,52-53,55-57,59-60,63-65,67-68,71,73,75-80,83,85-86,91,105,108,112-113,121-122H,15-19,22-23,26-30,32-33,38-39,42-51H2,1-14H3,(H,100,114)(H,101,115)(H,102,116)(H,103,110)(H,104,119)(H3,98,99,118)/b21-20-,62-40+/t55?,56?,57?,63-,64?,65?,67-,68?,71?,73?,75-,76?,77?,78?,79?,80?,83?,85?,86?,91?,95-,96?/m0/s1
• InChIKey: DLYMZWBBCBEQJI-MRQQWFLPSA-N
• XLogP: 6.80
• TPSA: 517.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.31
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 131981706) is S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)N2CCC(C(=O)NC3CCCCCCCC3)CC2)C(C)C)cc1)C1COCC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)C3/C4=C\CSSC(C)C)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5(O)COC(C)C(O)C5OC)c(OC)c4OC)C(C)O3)C2O)C1OC.

What is the InChIKey of S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is DLYMZWBBCBEQJI-MRQQWFLPSA-N. The full InChI is InChI=1S/C96H139IN10O29S3/c1-15-107(94(120)129-48-58-34-36-61(37-35-58)101-88(115)63(30-27-42-99-92(98)118)102-89(116)75(52(2)3)103-69(110)32-26-33-70(111)106-43-38-59(39-44-106)87(114)100-60-28-22-18-16-17-19-23-29-60)64-49-128-50-68(80(64)123-10)133-83-79(113)76(55(7)132-91(83)134-67-31-24-20-21-25-41-95(121)47-66(109)77(104-93(119)127-14)73(67)62(95)40-45-137-139-53(4)5)105-136-71-46-65(108)85(57(9)131-71)138-90(117)72-54(6)74(97)82(84(125-12)81(72)124-11)135-96(122)51-130-56(8)78(112)86(96)126-13/h20-21,34-37,40,52-53,55-57,59-60,63-65,67-68,71,73,75-80,83,85-86,91,105,108,112-113,121-122H,15-19,22-23,26-30,32-33,38-39,42-51H2,1-14H3,(H,100,114)(H,101,115)(H,102,116)(H,103,110)(H,104,119)(H3,98,99,118)/b21-20-,62-40+/t55?,56?,57?,63-,64?,65?,67-,68?,71?,73?,75-,76?,77?,78?,79?,80?,83?,85?,86?,91?,95-,96?/m0/s1.

What are the key properties of S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2120.31 g/mol, XLogP of 6.80, 40 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cyclononylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 131981706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).