5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde

C47H53NO8S — CID 4004430

About 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde

5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde (PubChem CID 4004430) has the molecular formula C47H53NO8S and a molecular weight of 792.01 g/mol. Its IUPAC name is 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde
• PubChem CID: 4004430
• Molecular Formula: C47H53NO8S
• Molecular Weight: 792.01 g/mol
• Exact Mass: 791.35
• IUPAC Name: 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1Sc1ccc4ccccc4c1)C32
• InChI: InChI=1S/C47H53NO8S/c1-4-24-53-47-44(57-37-19-16-31-12-6-7-13-32(31)26-37)29-41(48-54-5-2)39-27-33(14-8-10-22-49)38(15-9-11-23-50)45(46(39)47)40-28-36(18-21-43(40)56-47)55-35-17-20-42(52-3)34(25-35)30-51/h4,6-7,12-13,16-21,25-28,30,33,38,44-46,49-50H,1,5,8-11,14-15,22-24,29H2,2-3H3
• InChIKey: XGSZQKYBXHGMOO-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.01
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

The IUPAC name of 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde (CID 4004430) is 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde.

What is the SMILES notation for 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

The canonical SMILES for 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde is C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1Sc1ccc4ccccc4c1)C32.

What is the InChIKey of 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

The InChIKey is XGSZQKYBXHGMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53NO8S/c1-4-24-53-47-44(57-37-19-16-31-12-6-7-13-32(31)26-37)29-41(48-54-5-2)39-27-33(14-8-10-22-49)38(15-9-11-23-50)45(46(39)47)40-28-36(18-21-43(40)56-47)55-35-17-20-42(52-3)34(25-35)30-51/h4,6-7,12-13,16-21,25-28,30,33,38,44-46,49-50H,1,5,8-11,14-15,22-24,29H2,2-3H3.

What are the key properties of 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde?

5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde has a molecular weight of 792.01 g/mol, XLogP of 9.90, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde is sourced from PubChem (CID 4004430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).