N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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

C48H59N3O11 — CID 3999649

About N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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 3999649) has the molecular formula C48H59N3O11 and a molecular weight of 854.01 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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: 3999649
• Molecular Formula: C48H59N3O11
• Molecular Weight: 854.01 g/mol
• Exact Mass: 853.41
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCOCCO)C(=O)C1CC1)C32
• InChI: InChI=1S/C48H59N3O11/c1-2-25-59-48-44(50(21-26-58-27-24-54)47(55)34-17-18-34)31-42(49-60-32-33-11-4-3-5-12-33)40-28-35(13-6-8-22-52)39(16-7-9-23-53)45(46(40)48)41-30-38(19-20-43(41)62-48)61-37-15-10-14-36(29-37)51(56)57/h2-5,10-12,14-15,19-20,28-30,34-35,39,44-46,52-54H,1,6-9,13,16-18,21-27,31-32H2
• InChIKey: ZFPTVHZKSDMWAU-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.01
LogP ≤ 5	7.47
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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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 3999649) is N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCOCCO)C(=O)C1CC1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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 ZFPTVHZKSDMWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N3O11/c1-2-25-59-48-44(50(21-26-58-27-24-54)47(55)34-17-18-34)31-42(49-60-32-33-11-4-3-5-12-33)40-28-35(13-6-8-22-52)39(16-7-9-23-53)45(46(40)48)41-30-38(19-20-43(41)62-48)61-37-15-10-14-36(29-37)51(56)57/h2-5,10-12,14-15,19-20,28-30,34-35,39,44-46,52-54H,1,6-9,13,16-18,21-27,31-32H2.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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 854.01 g/mol, XLogP of 7.47, 24 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)-4-(3-nitrophenoxy)-12-phenylmethoxyimino-9-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 3999649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).