(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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

C56H59FN4O12S — CID 3964041

About (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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

(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 3964041) has the molecular formula C56H59FN4O12S and a molecular weight of 1031.17 g/mol. Its IUPAC name is (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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: (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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: 3964041
• Molecular Formula: C56H59FN4O12S
• Molecular Weight: 1031.17 g/mol
• Exact Mass: 1030.38
• IUPAC Name: (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C56H59FN4O12S/c1-2-30-70-56-52(59(36-38-14-18-41(57)19-15-38)55(64)72-44-24-22-43(23-25-44)61(67)68)35-50(58-71-37-39-16-20-42(21-17-39)60(65)66)48-33-40(10-6-8-28-62)47(13-7-9-29-63)53(54(48)56)49-34-45(26-27-51(49)73-56)69-31-32-74-46-11-4-3-5-12-46/h2-5,11-12,14-27,33-34,40,47,52-54,62-63H,1,6-10,13,28-32,35-37H2
• InChIKey: MYZLDSVREZGNSG-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 205.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.17
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 3964041) is (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc(F)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 MYZLDSVREZGNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59FN4O12S/c1-2-30-70-56-52(59(36-38-14-18-41(57)19-15-38)55(64)72-44-24-22-43(23-25-44)61(67)68)35-50(58-71-37-39-16-20-42(21-17-39)60(65)66)48-33-40(10-6-8-28-62)47(13-7-9-29-63)53(54(48)56)49-34-45(26-27-51(49)73-56)69-31-32-74-46-11-4-3-5-12-46/h2-5,11-12,14-27,33-34,40,47,52-54,62-63H,1,6-10,13,28-32,35-37H2.

What are the key properties of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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?

(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 1031.17 g/mol, XLogP of 11.35, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-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 3964041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).