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

C40H51N3O9 — CID 4599157

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

N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide (PubChem CID 4599157) has the molecular formula C40H51N3O9 and a molecular weight of 717.86 g/mol. Its IUPAC name is N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide
• PubChem CID: 4599157
• Molecular Formula: C40H51N3O9
• Molecular Weight: 717.86 g/mol
• Exact Mass: 717.36
• IUPAC Name: N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)C1CC1)C32
• InChI: InChI=1S/C40H51N3O9/c1-4-21-49-40-36(42(3)39(46)26-15-16-26)25-34(41-50-5-2)32-22-27(11-6-8-19-44)31(14-7-9-20-45)37(38(32)40)33-24-30(17-18-35(33)52-40)51-29-13-10-12-28(23-29)43(47)48/h4,10,12-13,17-18,22-24,26-27,31,36-38,44-45H,1,5-9,11,14-16,19-21,25H2,2-3H3
• InChIKey: GRKGEIPDZDAKAO-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 153.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide (CID 4599157) is N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide.

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

The canonical SMILES for N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide is C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)C1CC1)C32.

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

The InChIKey is GRKGEIPDZDAKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O9/c1-4-21-49-40-36(42(3)39(46)26-15-16-26)25-34(41-50-5-2)32-22-27(11-6-8-19-44)31(14-7-9-20-45)37(38(32)40)33-24-30(17-18-35(33)52-40)51-29-13-10-12-28(23-29)43(47)48/h4,10,12-13,17-18,22-24,26-27,31,36-38,44-45H,1,5-9,11,14-16,19-21,25H2,2-3H3.

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

N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 717.86 g/mol, XLogP of 6.91, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 4599157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).