2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

C49H61FN2O10 — CID 3969516

About 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 3969516) has the molecular formula C49H61FN2O10 and a molecular weight of 857.03 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• PubChem CID: 3969516
• Molecular Formula: C49H61FN2O10
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.43
• IUPAC Name: 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)C32
• InChI: InChI=1S/C49H61FN2O10/c1-2-25-60-49-44(52(32-34-17-19-37(50)20-18-34)48(56)59-28-27-57-33-35-12-4-3-5-13-35)31-42(51-62-45-16-8-11-26-58-45)40-29-36(14-6-9-23-53)39(15-7-10-24-54)46(47(40)49)41-30-38(55)21-22-43(41)61-49/h2-5,12-13,17-22,29-30,36,39,44-47,53-55H,1,6-11,14-16,23-28,31-33H2
• InChIKey: FCOGUFJYUUVSMC-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 3969516) is 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

What is the SMILES notation for 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The canonical SMILES for 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)C32.

What is the InChIKey of 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The InChIKey is FCOGUFJYUUVSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61FN2O10/c1-2-25-60-49-44(52(32-34-17-19-37(50)20-18-34)48(56)59-28-27-57-33-35-12-4-3-5-13-35)31-42(51-62-45-16-8-11-26-58-45)40-29-36(14-6-9-23-53)39(15-7-10-24-54)46(47(40)49)41-30-38(55)21-22-43(41)61-49/h2-5,12-13,17-22,29-30,36,39,44-47,53-55H,1,6-11,14-16,23-28,31-33H2.

What are the key properties of 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 857.03 g/mol, XLogP of 8.55, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 3969516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).