methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate

C46H55N3O11 — CID 4666211

About methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate

methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate (PubChem CID 4666211) has the molecular formula C46H55N3O11 and a molecular weight of 825.96 g/mol. Its IUPAC name is methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate
• PubChem CID: 4666211
• Molecular Formula: C46H55N3O11
• Molecular Weight: 825.96 g/mol
• Exact Mass: 825.38
• IUPAC Name: methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OC)C32
• InChI: InChI=1S/C46H55N3O11/c1-4-21-48(45(53)56-3)42-28-40(47-58-30-31-15-17-34(18-16-31)49(54)55)38-26-33(12-6-8-22-50)37(14-7-9-23-51)43-39-27-36(59-35-13-10-11-32(25-35)29-52)19-20-41(39)60-46(42,44(38)43)57-24-5-2/h5,10-11,13,15-20,25-27,29,33,37,42-44,50-51H,2,4,6-9,12,14,21-24,28,30H2,1,3H3
• InChIKey: DBARRGVYUUPIAO-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 179.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.96
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate?

The IUPAC name of methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate (CID 4666211) is methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate.

What is the SMILES notation for methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate?

The canonical SMILES for methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OC)C32.

What is the InChIKey of methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate?

The InChIKey is DBARRGVYUUPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N3O11/c1-4-21-48(45(53)56-3)42-28-40(47-58-30-31-15-17-34(18-16-31)49(54)55)38-26-33(12-6-8-22-50)37(14-7-9-23-51)43-39-27-36(59-35-13-10-11-32(25-35)29-52)19-20-41(39)60-46(42,44(38)43)57-24-5-2/h5,10-11,13,15-20,25-27,29,33,37,42-44,50-51H,2,4,6-9,12,14,21-24,28,30H2,1,3H3.

What are the key properties of methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate?

methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate has a molecular weight of 825.96 g/mol, XLogP of 8.51, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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-propylcarbamate is sourced from PubChem (CID 4666211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).