N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide

C45H59N3O11 — CID 5148906

About N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide

N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide (PubChem CID 5148906) has the molecular formula C45H59N3O11 and a molecular weight of 817.98 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide
• PubChem CID: 5148906
• Molecular Formula: C45H59N3O11
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.41
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)CC(N(CCOCCO)C(=O)C4CC4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C45H59N3O11/c1-3-23-56-35-17-18-40-38(28-35)42-36(10-6-8-21-50)33(9-5-7-20-49)27-37-39(46-58-30-31-11-15-34(16-12-31)48(53)54)29-41(45(59-40,43(37)42)57-24-4-2)47(19-25-55-26-22-51)44(52)32-13-14-32/h3-4,11-12,15-18,27-28,32-33,36,41-43,49-51H,1-2,5-10,13-14,19-26,29-30H2
• InChIKey: RUHNMMGAGGHMCH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide (CID 5148906) is N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)CC(N(CCOCCO)C(=O)C4CC4)C(OCC=C)(O2)C31.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide?

The InChIKey is RUHNMMGAGGHMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N3O11/c1-3-23-56-35-17-18-40-38(28-35)42-36(10-6-8-21-50)33(9-5-7-20-49)27-37-39(46-58-30-31-11-15-34(16-12-31)48(53)54)29-41(45(59-40,43(37)42)57-24-4-2)47(19-25-55-26-22-51)44(52)32-13-14-32/h3-4,11-12,15-18,27-28,32-33,36,41-43,49-51H,1-2,5-10,13-14,19-26,29-30H2.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide?

N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide has a molecular weight of 817.98 g/mol, XLogP of 6.24, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 5148906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).