S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C107H158IN13O33S5 — CID 131981704

About S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 131981704) has the molecular formula C107H158IN13O33S5 and a molecular weight of 2441.74 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 131981704
• Molecular Formula: C107H158IN13O33S5
• Molecular Weight: 2441.74 g/mol
• Exact Mass: 2439.87
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCOCCOCCn2nnc3c2CSC2CCCCCCC(CCC2)SC3)C(C)C)cc1)C1COC(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(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
• InChI: InChI=1S/C107H158IN13O33S5/c1-15-120(81(126)55-112-105(134)147-56-66-32-34-67(35-33-66)113-99(130)71(30-25-40-111-104(109)133)114-100(131)87(60(2)3)115-80(125)37-44-143-47-49-144-45-41-110-79(124)36-43-142-48-50-145-46-42-121-74-59-156-69-27-21-17-16-20-26-68(28-24-29-69)155-58-72(74)117-119-121)73-57-146-82(53-78(73)137-10)152-96-91(128)88(63(7)149-103(96)151-77-31-22-18-19-23-39-107(136)54-76(123)89(116-106(135)141-14)85(77)70(107)38-51-157-159-61(4)5)118-154-83-52-75(122)98(65(9)148-83)158-101(132)84-62(6)86(108)94(97(140-13)93(84)138-11)153-102-92(129)95(139-12)90(127)64(8)150-102/h18-19,32-35,38,60-61,63-65,68-69,71,73,75,77-78,82-83,85,87-92,95-96,98,102-103,118,122,127-129,136H,15-17,20-21,24-30,36-37,40-59H2,1-14H3,(H,110,124)(H,112,134)(H,113,130)(H,114,131)(H,115,125)(H,116,135)(H3,109,111,133)/b19-18-,70-38+/t63?,64?,65?,68?,69?,71-,73?,75?,77-,78?,82?,83?,85?,87-,88?,89?,90?,91?,92?,95?,96?,98?,102?,103?,107-/m0/s1
• InChIKey: SIQGPSCYOQFECE-OBSTXMKYSA-N
• XLogP: 7.23
• TPSA: 594.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 54
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2441.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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 S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 131981704) is S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCOCCOCCn2nnc3c2CSC2CCCCCCC(CCC2)SC3)C(C)C)cc1)C1COC(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(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is SIQGPSCYOQFECE-OBSTXMKYSA-N. The full InChI is InChI=1S/C107H158IN13O33S5/c1-15-120(81(126)55-112-105(134)147-56-66-32-34-67(35-33-66)113-99(130)71(30-25-40-111-104(109)133)114-100(131)87(60(2)3)115-80(125)37-44-143-47-49-144-45-41-110-79(124)36-43-142-48-50-145-46-42-121-74-59-156-69-27-21-17-16-20-26-68(28-24-29-69)155-58-72(74)117-119-121)73-57-146-82(53-78(73)137-10)152-96-91(128)88(63(7)149-103(96)151-77-31-22-18-19-23-39-107(136)54-76(123)89(116-106(135)141-14)85(77)70(107)38-51-157-159-61(4)5)118-154-83-52-75(122)98(65(9)148-83)158-101(132)84-62(6)86(108)94(97(140-13)93(84)138-11)153-102-92(129)95(139-12)90(127)64(8)150-102/h18-19,32-35,38,60-61,63-65,68-69,71,73,75,77-78,82-83,85,87-92,95-96,98,102-103,118,122,127-129,136H,15-17,20-21,24-30,36-37,40-59H2,1-14H3,(H,110,124)(H,112,134)(H,113,130)(H,114,131)(H,115,125)(H,116,135)(H3,109,111,133)/b19-18-,70-38+/t63?,64?,65?,68?,69?,71-,73?,75?,77-,78?,82?,83?,85?,87-,88?,89?,90?,91?,92?,95?,96?,98?,102?,103?,107-/m0/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2441.74 g/mol, XLogP of 7.23, 54 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.6.3.04,8]icosa-4(8),6-dien-5-yl)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-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-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 131981704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).