ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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

C51H58FN3O10S — CID 5168871

About ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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

ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 5168871) has the molecular formula C51H58FN3O10S and a molecular weight of 924.10 g/mol. Its IUPAC name is ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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: ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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: 5168871
• Molecular Formula: C51H58FN3O10S
• Molecular Weight: 924.10 g/mol
• Exact Mass: 923.38
• IUPAC Name: ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)OCC)C32
• InChI: InChI=1S/C51H58FN3O10S/c1-4-28-62-51-47(54(50(58)61-5-2)32-34-12-16-37(52)17-13-34)31-45(53-63-33-35-14-18-38(19-15-35)55(59)60)43-29-36(10-6-8-26-56)42(11-7-9-27-57)48(49(43)51)44-30-40(22-25-46(44)65-51)64-39-20-23-41(66-3)24-21-39/h4,12-25,29-30,36,42,47-49,56-57H,1,5-11,26-28,31-33H2,2-3H3
• InChIKey: OONJLZAAUGBAOD-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.10
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 5168871) is ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)OCC)C32.

What is the InChIKey of ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 OONJLZAAUGBAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58FN3O10S/c1-4-28-62-51-47(54(50(58)61-5-2)32-34-12-16-37(52)17-13-34)31-45(53-63-33-35-14-18-38(19-15-35)55(59)60)43-29-36(10-6-8-26-56)42(11-7-9-27-57)48(49(43)51)44-30-40(22-25-46(44)65-51)64-39-20-23-41(66-3)24-21-39/h4,12-25,29-30,36,42,47-49,56-57H,1,5-11,26-28,31-33H2,2-3H3.

What are the key properties of ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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?

ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 924.10 g/mol, XLogP of 10.74, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 5168871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).