[8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate

C31H27NO14S3 — CID 58685463

About [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate

[8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate (PubChem CID 58685463) has the molecular formula C31H27NO14S3 and a molecular weight of 733.75 g/mol. Its IUPAC name is [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate.

Molecular Properties

• Compound Name: [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate
• PubChem CID: 58685463
• Molecular Formula: C31H27NO14S3
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.06
• IUPAC Name: [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate
• SMILES: COOSOc1ccc(-c2c3c4cc(OC)c(OS(C)(=O)=O)cc4oc(=O)c3n3ccc4cc(OSOOC)c(OC)cc4c23)cc1OC
• InChI: InChI=1S/C31H27NO14S3/c1-36-22-12-17(7-8-20(22)42-47-45-39-4)27-28-19-14-24(38-3)26(44-49(6,34)35)15-21(19)41-31(33)30(28)32-10-9-16-11-25(43-48-46-40-5)23(37-2)13-18(16)29(27)32/h7-15H,1-6H3
• InChIKey: SLCOUOPZGGCXKA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 161.06 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate?

The IUPAC name of [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate (CID 58685463) is [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate.

What is the SMILES notation for [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate?

The canonical SMILES for [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate is COOSOc1ccc(-c2c3c4cc(OC)c(OS(C)(=O)=O)cc4oc(=O)c3n3ccc4cc(OSOOC)c(OC)cc4c23)cc1OC.

What is the InChIKey of [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate?

The InChIKey is SLCOUOPZGGCXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO14S3/c1-36-22-12-17(7-8-20(22)42-47-45-39-4)27-28-19-14-24(38-3)26(44-49(6,34)35)15-21(19)41-31(33)30(28)32-10-9-16-11-25(43-48-46-40-5)23(37-2)13-18(16)29(27)32/h7-15H,1-6H3.

What are the key properties of [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate?

[8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate has a molecular weight of 733.75 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate is sourced from PubChem (CID 58685463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).