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]-3-(4-nitrophenyl)-N-propylprop-2-enamide

C49H58N4O11 — CID 5033146

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide (PubChem CID 5033146) has the molecular formula C49H58N4O11 and a molecular weight of 879.02 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]-3-(4-nitrophenyl)-N-propylprop-2-enamide.

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide
• PubChem CID: 5033146
• Molecular Formula: C49H58N4O11
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.41
• 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]-3-(4-nitrophenyl)-N-propylprop-2-enamide
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)CC(N(CCC)C(=O)C=Cc4ccc([N+](=O)[O-])cc4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C49H58N4O11/c1-4-25-51(46(56)24-17-34-13-18-37(19-14-34)52(57)58)45-32-43(50-63-33-35-15-20-38(21-16-35)53(59)60)41-30-36(11-7-9-26-54)40(12-8-10-27-55)47-42-31-39(61-28-5-2)22-23-44(42)64-49(45,48(41)47)62-29-6-3/h5-6,13-24,30-31,36,40,45,47-48,54-55H,2-4,7-12,25-29,32-33H2,1H3
• InChIKey: QQRKGESLDILKFL-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 196.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide (CID 5033146) 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]-3-(4-nitrophenyl)-N-propylprop-2-enamide.

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)CC(N(CCC)C(=O)C=Cc4ccc([N+](=O)[O-])cc4)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]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

The InChIKey is QQRKGESLDILKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N4O11/c1-4-25-51(46(56)24-17-34-13-18-37(19-14-34)52(57)58)45-32-43(50-63-33-35-15-20-38(21-16-35)53(59)60)41-30-36(11-7-9-26-54)40(12-8-10-27-55)47-42-31-39(61-28-5-2)22-23-44(42)64-49(45,48(41)47)62-29-6-3/h5-6,13-24,30-31,36,40,45,47-48,54-55H,2-4,7-12,25-29,32-33H2,1H3.

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

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]-3-(4-nitrophenyl)-N-propylprop-2-enamide has a molecular weight of 879.02 g/mol, XLogP of 8.85, 24 rotatable bonds, 2 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]-3-(4-nitrophenyl)-N-propylprop-2-enamide is sourced from PubChem (CID 5033146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).