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

C57H70N2O7 — CID 3253086

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

N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide (PubChem CID 3253086) has the molecular formula C57H70N2O7 and a molecular weight of 895.19 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide
• PubChem CID: 3253086
• Molecular Formula: C57H70N2O7
• Molecular Weight: 895.19 g/mol
• Exact Mass: 894.52
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C57H70N2O7/c1-3-33-59(54(62)32-25-41-17-11-12-18-41)53-39-51(58-64-40-42-19-7-5-8-20-42)49-37-45(23-13-15-34-60)48(24-14-16-35-61)55-50-38-47(30-31-52(50)66-57(53,56(49)55)63-36-4-2)65-46-28-26-44(27-29-46)43-21-9-6-10-22-43/h4-10,19-22,26-31,37-38,41,45,48,53,55-56,60-61H,2-3,11-18,23-25,32-36,39-40H2,1H3
• InChIKey: VRTLHCGQKOGNBC-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.19
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide (CID 3253086) is N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide.

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

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)CCC1CCCC1)C32.

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

The InChIKey is VRTLHCGQKOGNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H70N2O7/c1-3-33-59(54(62)32-25-41-17-11-12-18-41)53-39-51(58-64-40-42-19-7-5-8-20-42)49-37-45(23-13-15-34-60)48(24-14-16-35-61)55-50-38-47(30-31-52(50)66-57(53,56(49)55)63-36-4-2)65-46-28-26-44(27-29-46)43-21-9-6-10-22-43/h4-10,19-22,26-31,37-38,41,45,48,53,55-56,60-61H,2-3,11-18,23-25,32-36,39-40H2,1H3.

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

N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide has a molecular weight of 895.19 g/mol, XLogP of 12.19, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-propylpropanamide is sourced from PubChem (CID 3253086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).