[10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate

C46H58N4O10S — CID 3362605

About [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate

[10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate (PubChem CID 3362605) has the molecular formula C46H58N4O10S and a molecular weight of 859.05 g/mol. Its IUPAC name is [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate.

Molecular Properties

• Compound Name: [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate
• PubChem CID: 3362605
• Molecular Formula: C46H58N4O10S
• Molecular Weight: 859.05 g/mol
• Exact Mass: 858.39
• IUPAC Name: [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C46H58N4O10S/c1-5-26-57-46-42(50(4)61(55,56)36-21-18-34(19-22-36)48-31(3)53)29-40(49-58-6-2)38-27-33(16-10-12-24-51)37(17-11-13-25-52)43(44(38)46)39-28-35(20-23-41(39)60-46)59-45(54)47-30-32-14-8-7-9-15-32/h5,7-9,14-15,18-23,27-28,33,37,42-44,51-52H,1,6,10-13,16-17,24-26,29-30H2,2-4H3,(H,47,54)(H,48,53)
• InChIKey: ATZTUSDYNODGHW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 185.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.05
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)sulfonyl-methylamino]-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-benzylcarbamate?

The IUPAC name of [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate (CID 3362605) is [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate.

What is the SMILES notation for [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate?

The canonical SMILES for [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate?

The InChIKey is ATZTUSDYNODGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O10S/c1-5-26-57-46-42(50(4)61(55,56)36-21-18-34(19-22-36)48-31(3)53)29-40(49-58-6-2)38-27-33(16-10-12-24-51)37(17-11-13-25-52)43(44(38)46)39-28-35(20-23-41(39)60-46)59-45(54)47-30-32-14-8-7-9-15-32/h5,7-9,14-15,18-23,27-28,33,37,42-44,51-52H,1,6,10-13,16-17,24-26,29-30H2,2-4H3,(H,47,54)(H,48,53).

What are the key properties of [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate?

[10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate has a molecular weight of 859.05 g/mol, XLogP of 6.91, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(4-acetamidophenyl)sulfonyl-methylamino]-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-benzylcarbamate is sourced from PubChem (CID 3362605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).