S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate

C95H128IN7O28S3 — CID 160703711

About S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate

S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate (PubChem CID 160703711) has the molecular formula C95H128IN7O28S3 and a molecular weight of 2039.19 g/mol. Its IUPAC name is S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate
• PubChem CID: 160703711
• Molecular Formula: C95H128IN7O28S3
• Molecular Weight: 2039.19 g/mol
• Exact Mass: 2037.70
• IUPAC Name: S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate
• SMILES: COc1c(C)c(OC2OC(C)C(O)C(OC)C2O)c(I)c(C)c1C(=O)SC1C(O)CC(ONC2C(C)OC(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(C)=O)=C3/C4=C/CSSC(C)(C)CCC(=O)CCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)C(OC3CC(C)C(CC(C)=O)CO3)C2O)OC1C
• InChI: InChI=1S/C95H128IN7O28S3/c1-50(2)78(101-70(110)27-19-17-21-40-103-71(111)32-33-72(103)112)66(107)45-60(24-22-38-98-92(97)118)88(116)100-62-30-28-59(29-31-62)48-124-93(119)99-39-23-25-63(106)34-37-94(11,12)134-132-41-35-65-76-64(44-53(5)105)68(109)47-95(65,120)36-20-16-15-18-26-69(76)128-91-86(129-73-42-51(3)61(49-123-73)43-52(4)104)81(114)79(56(8)126-91)102-131-74-46-67(108)87(58(10)125-74)133-89(117)75-54(6)77(96)84(55(7)83(75)121-13)130-90-82(115)85(122-14)80(113)57(9)127-90/h15-16,28-33,35,50-51,56-58,60-61,67,69,73-74,78-82,85-87,90-91,102,108,113-115,120H,17,19,21-25,27,34,37-49H2,1-14H3,(H,99,119)(H,100,116)(H,101,110)(H3,97,98,118)/b16-15-,65-35-/t51?,56?,57?,58?,60-,61?,67?,69+,73?,74?,78+,79?,80?,81?,82?,85?,86?,87?,90?,91?,95+/m1/s1
• InChIKey: MQKILDTVHGZELB-STBIAPGLSA-N
• XLogP: 8.55
• TPSA: 496.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 47
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2039.19
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate?

The IUPAC name of S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate (CID 160703711) is S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate.

What is the SMILES notation for S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate?

The canonical SMILES for S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate is COc1c(C)c(OC2OC(C)C(O)C(OC)C2O)c(I)c(C)c1C(=O)SC1C(O)CC(ONC2C(C)OC(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(C)=O)=C3/C4=C/CSSC(C)(C)CCC(=O)CCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)C(OC3CC(C)C(CC(C)=O)CO3)C2O)OC1C.

What is the InChIKey of S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate?

The InChIKey is MQKILDTVHGZELB-STBIAPGLSA-N. The full InChI is InChI=1S/C95H128IN7O28S3/c1-50(2)78(101-70(110)27-19-17-21-40-103-71(111)32-33-72(103)112)66(107)45-60(24-22-38-98-92(97)118)88(116)100-62-30-28-59(29-31-62)48-124-93(119)99-39-23-25-63(106)34-37-94(11,12)134-132-41-35-65-76-64(44-53(5)105)68(109)47-95(65,120)36-20-16-15-18-26-69(76)128-91-86(129-73-42-51(3)61(49-123-73)43-52(4)104)81(114)79(56(8)126-91)102-131-74-46-67(108)87(58(10)125-74)133-89(117)75-54(6)77(96)84(55(7)83(75)121-13)130-90-82(115)85(122-14)80(113)57(9)127-90/h15-16,28-33,35,50-51,56-58,60-61,67,69,73-74,78-82,85-87,90-91,102,108,113-115,120H,17,19,21-25,27,34,37-49H2,1-14H3,(H,99,119)(H,100,116)(H,101,110)(H3,97,98,118)/b16-15-,65-35-/t51?,56?,57?,58?,60-,61?,67?,69+,73?,74?,78+,79?,80?,81?,82?,85?,86?,87?,90?,91?,95+/m1/s1.

What are the key properties of S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate?

S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate has a molecular weight of 2039.19 g/mol, XLogP of 8.55, 47 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[6-[[(2S,5Z,9R,13Z)-13-[2-[[8-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-9-hydroxy-11-oxo-12-(2-oxopropyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-5-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzenecarbothioate is sourced from PubChem (CID 160703711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).