[10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C46H57N3O10S — CID 3348474

About [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 3348474) has the molecular formula C46H57N3O10S and a molecular weight of 844.04 g/mol. Its IUPAC name is [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 3348474
• Molecular Formula: C46H57N3O10S
• Molecular Weight: 844.04 g/mol
• Exact Mass: 843.38
• IUPAC Name: [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1Sc1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C46H57N3O10S/c1-6-24-56-46-42(60-34-18-14-31(15-19-34)47-29(3)52)28-39(49-57-7-2)36-25-30(12-8-10-22-50)35(13-9-11-23-51)43(44(36)46)37-26-33(17-21-40(37)59-46)58-45(53)48-38-20-16-32(54-4)27-41(38)55-5/h6,14-21,25-27,30,35,42-44,50-51H,1,7-13,22-24,28H2,2-5H3,(H,47,52)(H,48,53)
• InChIKey: OFTUOYJMTMIMKN-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 166.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.04
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 3348474) is [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

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

The canonical SMILES for [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1Sc1ccc(NC(C)=O)cc1)C32.

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

The InChIKey is OFTUOYJMTMIMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O10S/c1-6-24-56-46-42(60-34-18-14-31(15-19-34)47-29(3)52)28-39(49-57-7-2)36-25-30(12-8-10-22-50)35(13-9-11-23-51)43(44(36)46)37-26-33(17-21-40(37)59-46)58-45(53)48-38-20-16-32(54-4)27-41(38)55-5/h6,14-21,25-27,30,35,42-44,50-51H,1,7-13,22-24,28H2,2-5H3,(H,47,52)(H,48,53).

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

[10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 844.04 g/mol, XLogP of 8.72, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(4-acetamidophenyl)sulfanyl-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 3348474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).