3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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

C48H67FN2O9 — CID 6632463

About 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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 6632463) has the molecular formula C48H67FN2O9 and a molecular weight of 835.07 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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: 6632463
• Molecular Formula: C48H67FN2O9
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.48
• IUPAC Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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(=NOCC)C[C@@H]1N(CCOCCO)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C48H67FN2O9/c1-3-27-58-48-44(51(23-28-56-29-26-54)45(55)22-19-34-13-5-6-14-34)32-42(50-59-4-2)39-30-35(15-9-11-24-52)38(17-10-12-25-53)46(47(39)48)40-31-37(20-21-43(40)60-48)57-33-36-16-7-8-18-41(36)49/h3,7-8,16,18,20-21,30-31,34-35,38,44,46-47,52-54H,1,4-6,9-15,17,19,22-29,32-33H2,2H3/t35-,38+,44-,46+,47+,48+/m0/s1
• InChIKey: RCHUBUMQAZUWOO-XBRMUAOESA-N
• XLogP: 7.87
• TPSA: 139.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	7.87
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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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 6632463) is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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(=NOCC)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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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 RCHUBUMQAZUWOO-XBRMUAOESA-N. The full InChI is InChI=1S/C48H67FN2O9/c1-3-27-58-48-44(51(23-28-56-29-26-54)45(55)22-19-34-13-5-6-14-34)32-42(50-59-4-2)39-30-35(15-9-11-24-52)38(17-10-12-25-53)46(47(39)48)40-31-37(20-21-43(40)60-48)57-33-36-16-7-8-18-41(36)49/h3,7-8,16,18,20-21,30-31,34-35,38,44,46-47,52-54H,1,4-6,9-15,17,19,22-29,32-33H2,2H3/t35-,38+,44-,46+,47+,48+/m0/s1.

What are the key properties of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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 835.07 g/mol, XLogP of 7.87, 25 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)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-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 6632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).