4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

C40H49NO6S — CID 4540503

About 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 4540503) has the molecular formula C40H49NO6S and a molecular weight of 671.90 g/mol. Its IUPAC name is 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 4540503
• Molecular Formula: C40H49NO6S
• Molecular Weight: 671.90 g/mol
• Exact Mass: 671.33
• IUPAC Name: 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• SMILES: C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1SCC)C32
• InChI: InChI=1S/C40H49NO6S/c1-4-22-45-40-37(48-5-2)26-35(41-44-3)33-24-29(14-8-10-20-42)32(15-9-11-21-43)38(39(33)40)34-25-31(18-19-36(34)47-40)46-30-17-16-27-12-6-7-13-28(27)23-30/h4,6-7,12-13,16-19,23-25,29,32,37-39,42-43H,1,5,8-11,14-15,20-22,26H2,2-3H3
• InChIKey: UNWQZTDALLWAIY-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.90
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The IUPAC name of 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 4540503) is 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

What is the SMILES notation for 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The canonical SMILES for 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1SCC)C32.

What is the InChIKey of 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The InChIKey is UNWQZTDALLWAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49NO6S/c1-4-22-45-40-37(48-5-2)26-35(41-44-3)33-24-29(14-8-10-20-42)32(15-9-11-21-43)38(39(33)40)34-25-31(18-19-36(34)47-40)46-30-17-16-27-12-6-7-13-28(27)23-30/h4,6-7,12-13,16-19,23-25,29,32,37-39,42-43H,1,5,8-11,14-15,20-22,26H2,2-3H3.

What are the key properties of 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol has a molecular weight of 671.90 g/mol, XLogP of 8.65, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is sourced from PubChem (CID 4540503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).