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-methylpropanamide

C55H66N2O7 — CID 3988062

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-methylpropanamide

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-methylpropanamide (PubChem CID 3988062) has the molecular formula C55H66N2O7 and a molecular weight of 867.14 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-methylpropanamide.

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-methylpropanamide
• PubChem CID: 3988062
• Molecular Formula: C55H66N2O7
• Molecular Weight: 867.14 g/mol
• Exact Mass: 866.49
• 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-methylpropanamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C55H66N2O7/c1-3-34-61-55-51(57(2)52(60)31-24-39-16-10-11-17-39)37-49(56-62-38-40-18-6-4-7-19-40)47-35-43(22-12-14-32-58)46(23-13-15-33-59)53(54(47)55)48-36-45(29-30-50(48)64-55)63-44-27-25-42(26-28-44)41-20-8-5-9-21-41/h3-9,18-21,25-30,35-36,39,43,46,51,53-54,58-59H,1,10-17,22-24,31-34,37-38H2,2H3
• InChIKey: UHCDDDGHITVSNP-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.14
LogP ≤ 5	11.41
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-methylpropanamide?

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-methylpropanamide (CID 3988062) 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-methylpropanamide.

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-methylpropanamide?

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-methylpropanamide is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)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-methylpropanamide?

The InChIKey is UHCDDDGHITVSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66N2O7/c1-3-34-61-55-51(57(2)52(60)31-24-39-16-10-11-17-39)37-49(56-62-38-40-18-6-4-7-19-40)47-35-43(22-12-14-32-58)46(23-13-15-33-59)53(54(47)55)48-36-45(29-30-50(48)64-55)63-44-27-25-42(26-28-44)41-20-8-5-9-21-41/h3-9,18-21,25-30,35-36,39,43,46,51,53-54,58-59H,1,10-17,22-24,31-34,37-38H2,2H3.

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-methylpropanamide?

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-methylpropanamide has a molecular weight of 867.14 g/mol, XLogP of 11.41, 21 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-methylpropanamide is sourced from PubChem (CID 3988062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).