3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide

C53H69FN2O9 — CID 6633898

About 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide (PubChem CID 6633898) has the molecular formula C53H69FN2O9 and a molecular weight of 897.14 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide
• PubChem CID: 6633898
• Molecular Formula: C53H69FN2O9
• Molecular Weight: 897.14 g/mol
• Exact Mass: 896.50
• IUPAC Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C53H69FN2O9/c1-2-30-63-53-49(56(26-31-61-32-29-59)50(60)25-22-38-14-6-7-15-38)35-47(55-64-36-39-16-4-3-5-17-39)44-33-40(18-10-12-27-57)43(20-11-13-28-58)51(52(44)53)45-34-42(23-24-48(45)65-53)62-37-41-19-8-9-21-46(41)54/h2-5,8-9,16-17,19,21,23-24,33-34,38,40,43,49,51-52,57-59H,1,6-7,10-15,18,20,22,25-32,35-37H2/t40-,43+,49-,51+,52+,53+/m0/s1
• InChIKey: ISEPNAZFIGXUIR-MXHXKFKVSA-N
• XLogP: 9.05
• TPSA: 139.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.14
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide?

The IUPAC name of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide (CID 6633898) is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide?

The canonical SMILES for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide is C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide?

The InChIKey is ISEPNAZFIGXUIR-MXHXKFKVSA-N. The full InChI is InChI=1S/C53H69FN2O9/c1-2-30-63-53-49(56(26-31-61-32-29-59)50(60)25-22-38-14-6-7-15-38)35-47(55-64-36-39-16-4-3-5-17-39)44-33-40(18-10-12-27-57)43(20-11-13-28-58)51(52(44)53)45-34-42(23-24-48(45)65-53)62-37-41-19-8-9-21-46(41)54/h2-5,8-9,16-17,19,21,23-24,33-34,38,40,43,49,51-52,57-59H,1,6-7,10-15,18,20,22,25-32,35-37H2/t40-,43+,49-,51+,52+,53+/m0/s1.

What are the key properties of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide?

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide has a molecular weight of 897.14 g/mol, XLogP of 9.05, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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]propanamide is sourced from PubChem (CID 6633898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).