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

C45H51N3O9S — CID 4653626

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

N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide (PubChem CID 4653626) has the molecular formula C45H51N3O9S and a molecular weight of 809.98 g/mol. Its IUPAC name is N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide
• PubChem CID: 4653626
• Molecular Formula: C45H51N3O9S
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.33
• IUPAC Name: N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)S(=O)(=O)c1cccc4cccnc14)C32
• InChI: InChI=1S/C45H51N3O9S/c1-4-24-55-45-41(48(2)58(52,53)40-18-10-14-31-15-11-21-46-44(31)40)28-38(47-54-3)36-26-32(13-5-7-22-49)35(17-6-8-23-50)42(43(36)45)37-27-34(19-20-39(37)57-45)56-33-16-9-12-30(25-33)29-51/h4,9-12,14-16,18-21,25-27,29,32,35,41-43,49-50H,1,5-8,13,17,22-24,28H2,2-3H3
• InChIKey: SZJDJIDYQVKSDG-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 157.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide (CID 4653626) is N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide.

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

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

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

The InChIKey is SZJDJIDYQVKSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N3O9S/c1-4-24-55-45-41(48(2)58(52,53)40-18-10-14-31-15-11-21-46-44(31)40)28-38(47-54-3)36-26-32(13-5-7-22-49)35(17-6-8-23-50)42(43(36)45)37-27-34(19-20-39(37)57-45)56-33-16-9-12-30(25-33)29-51/h4,9-12,14-16,18-21,25-27,29,32,35,41-43,49-50H,1,5-8,13,17,22-24,28H2,2-3H3.

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

N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide has a molecular weight of 809.98 g/mol, XLogP of 7.42, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide is sourced from PubChem (CID 4653626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).