5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde

C43H53N3O8S — CID 5163281

About 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde

5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde (PubChem CID 5163281) has the molecular formula C43H53N3O8S and a molecular weight of 771.98 g/mol. Its IUPAC name is 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde
• PubChem CID: 5163281
• Molecular Formula: C43H53N3O8S
• Molecular Weight: 771.98 g/mol
• Exact Mass: 771.36
• IUPAC Name: 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1cnccn1)C32
• InChI: InChI=1S/C43H53N3O8S/c1-4-21-51-43-40(55-22-16-31-27-44-17-18-45-31)26-37(46-52-5-2)35-24-29(10-6-8-19-47)34(11-7-9-20-48)41(42(35)43)36-25-33(13-15-39(36)54-43)53-32-12-14-38(50-3)30(23-32)28-49/h4,12-15,17-18,23-25,27-29,34,40-42,47-48H,1,5-11,16,19-22,26H2,2-3H3
• InChIKey: GGLUYDJZSKATNL-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 141.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.98
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

The IUPAC name of 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde (CID 5163281) is 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde.

What is the SMILES notation for 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

The canonical SMILES for 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde is C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1cnccn1)C32.

What is the InChIKey of 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

The InChIKey is GGLUYDJZSKATNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N3O8S/c1-4-21-51-43-40(55-22-16-31-27-44-17-18-45-31)26-37(46-52-5-2)35-24-29(10-6-8-19-47)34(11-7-9-20-48)41(42(35)43)36-25-33(13-15-39(36)54-43)53-32-12-14-38(50-3)30(23-32)28-49/h4,12-15,17-18,23-25,27-29,34,40-42,47-48H,1,5-11,16,19-22,26H2,2-3H3.

What are the key properties of 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde has a molecular weight of 771.98 g/mol, XLogP of 7.72, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde is sourced from PubChem (CID 5163281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).