N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide

C48H59N3O8S2 — CID 4580438

About N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide

N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide (PubChem CID 4580438) has the molecular formula C48H59N3O8S2 and a molecular weight of 870.15 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide
• PubChem CID: 4580438
• Molecular Formula: C48H59N3O8S2
• Molecular Weight: 870.15 g/mol
• Exact Mass: 869.37
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)S(=O)(=O)c1cccc4cccnc14)C32
• InChI: InChI=1S/C48H59N3O8S2/c1-4-25-51(61(54,55)43-21-13-16-34-17-14-24-49-47(34)43)44-33-41(50-56-3)39-31-35(15-9-11-26-52)38(20-10-12-27-53)45-40-32-36(57-29-30-60-37-18-7-6-8-19-37)22-23-42(40)59-48(44,46(39)45)58-28-5-2/h5-8,13-14,16-19,21-24,31-32,35,38,44-46,52-53H,2,4,9-12,15,20,25-30,33H2,1,3H3
• InChIKey: SZSZJMLYUKCDOP-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 140.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.15
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': '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-(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-propylquinoline-8-sulfonamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide (CID 4580438) is N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide is C=CCOC12Oc3ccc(OCCSc4ccccc4)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-(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-propylquinoline-8-sulfonamide?

The InChIKey is SZSZJMLYUKCDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N3O8S2/c1-4-25-51(61(54,55)43-21-13-16-34-17-14-24-49-47(34)43)44-33-41(50-56-3)39-31-35(15-9-11-26-52)38(20-10-12-27-53)45-40-32-36(57-29-30-60-37-18-7-6-8-19-37)22-23-42(40)59-48(44,46(39)45)58-28-5-2/h5-8,13-14,16-19,21-24,31-32,35,38,44-46,52-53H,2,4,9-12,15,20,25-30,33H2,1,3H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide?

N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide has a molecular weight of 870.15 g/mol, XLogP of 8.77, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-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-propylquinoline-8-sulfonamide is sourced from PubChem (CID 4580438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).