methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate

C50H58FN3O8 — CID 3312740

About methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate

methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate (PubChem CID 3312740) has the molecular formula C50H58FN3O8 and a molecular weight of 848.03 g/mol. Its IUPAC name is methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 3312740
• Molecular Formula: C50H58FN3O8
• Molecular Weight: 848.03 g/mol
• Exact Mass: 847.42
• IUPAC Name: methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OC)C32
• InChI: InChI=1S/C50H58FN3O8/c1-4-27-60-50-46(54(49(57)58-3)31-35-19-21-38(51)22-20-35)30-44(53-61-32-36-14-6-5-7-15-36)42-28-37(16-8-10-25-55)41(18-9-11-26-56)47(48(42)50)43-29-40(23-24-45(43)62-50)59-33-39-17-12-13-34(2)52-39/h4-7,12-15,17,19-24,28-29,37,41,46-48,55-56H,1,8-11,16,18,25-27,30-33H2,2-3H3
• InChIKey: RVRCAJXJPGOFSY-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 132.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.03
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
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 methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate (CID 3312740) is methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate.

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

The canonical SMILES for methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OC)C32.

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

The InChIKey is RVRCAJXJPGOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58FN3O8/c1-4-27-60-50-46(54(49(57)58-3)31-35-19-21-38(51)22-20-35)30-44(53-61-32-36-14-6-5-7-15-36)42-28-37(16-8-10-25-55)41(18-9-11-26-56)47(48(42)50)43-29-40(23-24-45(43)62-50)59-33-39-17-12-13-34(2)52-39/h4-7,12-15,17,19-24,28-29,37,41,46-48,55-56H,1,8-11,16,18,25-27,30-33H2,2-3H3.

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

methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 848.03 g/mol, XLogP of 9.21, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 3312740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).