N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide

C46H54N4O10S — CID 4274355

About N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide

N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (PubChem CID 4274355) has the molecular formula C46H54N4O10S and a molecular weight of 855.02 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
• PubChem CID: 4274355
• Molecular Formula: C46H54N4O10S
• Molecular Weight: 855.02 g/mol
• Exact Mass: 854.36
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)S(=O)(=O)c1cccc4cccnc14)C32
• InChI: InChI=1S/C46H54N4O10S/c1-4-23-49(61(55,56)41-19-10-14-31-15-12-22-47-45(31)41)42-30-39(48-57-3)37-27-32(13-6-8-24-51)36(18-7-9-25-52)43-38-29-35(59-34-17-11-16-33(28-34)50(53)54)20-21-40(38)60-46(42,44(37)43)58-26-5-2/h5,10-12,14-17,19-22,27-29,32,36,42-44,51-52H,2,4,6-9,13,18,23-26,30H2,1,3H3
• InChIKey: PNTOXZRPTQLQSN-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 183.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.02
LogP ≤ 5	8.30
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 N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (CID 4274355) is N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)S(=O)(=O)c1cccc4cccnc14)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The InChIKey is PNTOXZRPTQLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O10S/c1-4-23-49(61(55,56)41-19-10-14-31-15-12-22-47-45(31)41)42-30-39(48-57-3)37-27-32(13-6-8-24-51)36(18-7-9-25-52)43-38-29-35(59-34-17-11-16-33(28-34)50(53)54)20-21-40(38)60-46(42,44(37)43)58-26-5-2/h5,10-12,14-17,19-22,27-29,32,36,42-44,51-52H,2,4,6-9,13,18,23-26,30H2,1,3H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide has a molecular weight of 855.02 g/mol, XLogP of 8.30, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is sourced from PubChem (CID 4274355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).