N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide

C53H70FN3O7 — CID 4234243

About N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide (PubChem CID 4234243) has the molecular formula C53H70FN3O7 and a molecular weight of 880.15 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 4234243
• Molecular Formula: C53H70FN3O7
• Molecular Weight: 880.15 g/mol
• Exact Mass: 879.52
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C53H70FN3O7/c1-6-30-62-53-48(57(34-38-20-23-40(54)24-21-38)49(60)27-22-37-15-7-8-16-37)33-46(56-64-52(3,4)5)44-31-39(17-9-11-28-58)43(19-10-12-29-59)50(51(44)53)45-32-42(25-26-47(45)63-53)61-35-41-18-13-14-36(2)55-41/h6,13-14,18,20-21,23-26,31-32,37,39,43,48,50-51,58-59H,1,7-12,15-17,19,22,27-30,33-35H2,2-5H3
• InChIKey: XSLNGYNDBDEREB-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.15
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide (CID 4234243) is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is XSLNGYNDBDEREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70FN3O7/c1-6-30-62-53-48(57(34-38-20-23-40(54)24-21-38)49(60)27-22-37-15-7-8-16-37)33-46(56-64-52(3,4)5)44-31-39(17-9-11-28-58)43(19-10-12-29-59)50(51(44)53)45-32-42(25-26-47(45)63-53)61-35-41-18-13-14-36(2)55-41/h6,13-14,18,20-21,23-26,31-32,37,39,43,48,50-51,58-59H,1,7-12,15-17,19,22,27-30,33-35H2,2-5H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide?

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 880.15 g/mol, XLogP of 10.54, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 4234243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).