[3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C85H91N9O26S4 — CID 162776588

About [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 162776588) has the molecular formula C85H91N9O26S4 and a molecular weight of 1782.97 g/mol. Its IUPAC name is [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 162776588
• Molecular Formula: C85H91N9O26S4
• Molecular Weight: 1782.97 g/mol
• Exact Mass: 1781.50
• IUPAC Name: [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5C[C@H]3C=N4)cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCn4cc(COCCOCCNC(=O)c5ccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)cc5)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N=CC1Cc3sccc3CN1C2=O
• InChI: InChI=1S/C85H91N9O26S4/c1-51-4-11-63(12-5-51)123(104,105)31-16-68(96)54-6-8-55(9-7-54)81(100)86-17-20-111-27-28-114-50-59-46-92(91-90-59)19-22-112-24-26-113-25-23-110-21-18-87-82(101)56-10-13-69(117-85-80(99)79(98)78(97)75(47-95)118-85)74(35-56)120-124(106,107)119-62-33-52(48-115-72-40-66-64(38-70(72)108-2)83(102)93-44-57-14-29-121-76(57)36-60(93)42-88-66)32-53(34-62)49-116-73-41-67-65(39-71(73)109-3)84(103)94-45-58-15-30-122-77(58)37-61(94)43-89-67/h4-15,29-30,32-35,38-43,46,60-61,75,78-80,85,95,97-99H,16-28,31,36-37,44-45,47-50H2,1-3H3,(H,86,100)(H,87,101)/t60-,61?,75+,78-,79-,80+,85?/m0/s1
• InChIKey: UDBVCZQGRFZPCB-XJDRVHGGSA-N
• XLogP: 6.82
• TPSA: 440.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.97
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The IUPAC name of [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 162776588) is [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5C[C@H]3C=N4)cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCn4cc(COCCOCCNC(=O)c5ccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)cc5)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N=CC1Cc3sccc3CN1C2=O.

What is the InChIKey of [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is UDBVCZQGRFZPCB-XJDRVHGGSA-N. The full InChI is InChI=1S/C85H91N9O26S4/c1-51-4-11-63(12-5-51)123(104,105)31-16-68(96)54-6-8-55(9-7-54)81(100)86-17-20-111-27-28-114-50-59-46-92(91-90-59)19-22-112-24-26-113-25-23-110-21-18-87-82(101)56-10-13-69(117-85-80(99)79(98)78(97)75(47-95)118-85)74(35-56)120-124(106,107)119-62-33-52(48-115-72-40-66-64(38-70(72)108-2)83(102)93-44-57-14-29-121-76(57)36-60(93)42-88-66)32-53(34-62)49-116-73-41-67-65(39-71(73)109-3)84(103)94-45-58-15-30-122-77(58)37-61(94)43-89-67/h4-15,29-30,32-35,38-43,46,60-61,75,78-80,85,95,97-99H,16-28,31,36-37,44-45,47-50H2,1-3H3,(H,86,100)(H,87,101)/t60-,61?,75+,78-,79-,80+,85?/m0/s1.

What are the key properties of [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

[3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1782.97 g/mol, XLogP of 6.82, 42 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 162776588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).