N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide

C61H80N2O8 — CID 4531601

About N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide

N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide (PubChem CID 4531601) has the molecular formula C61H80N2O8 and a molecular weight of 969.32 g/mol. Its IUPAC name is N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide.

Molecular Properties

• Compound Name: N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide
• PubChem CID: 4531601
• Molecular Formula: C61H80N2O8
• Molecular Weight: 969.32 g/mol
• Exact Mass: 968.59
• IUPAC Name: N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C61H80N2O8/c1-6-8-9-10-11-12-13-14-15-32-57(67)63(42-47-28-23-27-45-25-16-17-30-50(45)47)56-41-54(62-71-60(3,4)5)52-39-46(26-18-20-35-64)51(31-19-21-36-65)58-53-40-49(69-48-29-22-24-44(38-48)43-66)33-34-55(53)70-61(56,59(52)58)68-37-7-2/h7,16-17,22-25,27-30,33-34,38-40,43,46,51,56,58-59,64-65H,2,6,8-15,18-21,26,31-32,35-37,41-42H2,1,3-5H3
• InChIKey: PAOZWVIWUVDIAA-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.32
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

The IUPAC name of N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide (CID 4531601) is N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide.

What is the SMILES notation for N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

The canonical SMILES for N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

The InChIKey is PAOZWVIWUVDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80N2O8/c1-6-8-9-10-11-12-13-14-15-32-57(67)63(42-47-28-23-27-45-25-16-17-30-50(45)47)56-41-54(62-71-60(3,4)5)52-39-46(26-18-20-35-64)51(31-19-21-36-65)58-53-40-49(69-48-29-22-24-44(38-48)43-66)33-34-55(53)70-61(56,59(52)58)68-37-7-2/h7,16-17,22-25,27-30,33-34,38-40,43,46,51,56,58-59,64-65H,2,6,8-15,18-21,26,31-32,35-37,41-42H2,1,3-5H3.

What are the key properties of N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide?

N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide has a molecular weight of 969.32 g/mol, XLogP of 13.83, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)dodecanamide is sourced from PubChem (CID 4531601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).