N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide

C47H58N2O10 — CID 4222653

About N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide

N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide (PubChem CID 4222653) has the molecular formula C47H58N2O10 and a molecular weight of 810.99 g/mol. Its IUPAC name is N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide
• PubChem CID: 4222653
• Molecular Formula: C47H58N2O10
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.41
• IUPAC Name: N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)Cc1cccc(OC)c1)C32
• InChI: InChI=1S/C47H58N2O10/c1-6-23-56-47-43(49(3)44(53)25-31-13-12-15-34(24-31)54-4)29-40(48-57-7-2)38-27-32(14-8-10-21-50)37(16-9-11-22-51)45(46(38)47)39-28-36(18-20-42(39)59-47)58-35-17-19-41(55-5)33(26-35)30-52/h6,12-13,15,17-20,24,26-28,30,32,37,43,45-46,50-51H,1,7-11,14,16,21-23,25,29H2,2-5H3
• InChIKey: FXUNLYRUDSCWFL-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	7.66
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-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide?

The IUPAC name of N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide (CID 4222653) is N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide.

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

The canonical SMILES for N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide is C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)Cc1cccc(OC)c1)C32.

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

The InChIKey is FXUNLYRUDSCWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N2O10/c1-6-23-56-47-43(49(3)44(53)25-31-13-12-15-34(24-31)54-4)29-40(48-57-7-2)38-27-32(14-8-10-21-50)37(16-9-11-22-51)45(46(38)47)39-28-36(18-20-42(39)59-47)58-35-17-19-41(55-5)33(26-35)30-52/h6,12-13,15,17-20,24,26-28,30,32,37,43,45-46,50-51H,1,7-11,14,16,21-23,25,29H2,2-5H3.

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

N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide has a molecular weight of 810.99 g/mol, XLogP of 7.66, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 4222653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).