methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate

C50H57FN2O8 — CID 4648774

About methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate

methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 4648774) has the molecular formula C50H57FN2O8 and a molecular weight of 833.01 g/mol. Its IUPAC name is methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 4648774
• Molecular Formula: C50H57FN2O8
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.41
• IUPAC Name: methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)OC)C32
• InChI: InChI=1S/C50H57FN2O8/c1-4-29-58-50-46(53(49(56)57-3)33-34-17-21-38(51)22-18-34)32-44(52-59-5-2)42-30-37(15-9-11-27-54)41(16-10-12-28-55)47(48(42)50)43-31-40(25-26-45(43)61-50)60-39-23-19-36(20-24-39)35-13-7-6-8-14-35/h4,6-8,13-14,17-26,30-31,37,41,46-48,54-55H,1,5,9-12,15-16,27-29,32-33H2,2-3H3
• InChIKey: MNXPCRQVOLOCBN-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	10.21
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 methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate (CID 4648774) is methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)OC)C32.

What is the InChIKey of methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is MNXPCRQVOLOCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57FN2O8/c1-4-29-58-50-46(53(49(56)57-3)33-34-17-21-38(51)22-18-34)32-44(52-59-5-2)42-30-37(15-9-11-27-54)41(16-10-12-28-55)47(48(42)50)43-31-40(25-26-45(43)61-50)60-39-23-19-36(20-24-39)35-13-7-6-8-14-35/h4,6-8,13-14,17-26,30-31,37,41,46-48,54-55H,1,5,9-12,15-16,27-29,32-33H2,2-3H3.

What are the key properties of methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate?

methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 833.01 g/mol, XLogP of 10.21, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 4648774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).