4-cyano-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]-N-propylbenzamide

C48H57N3O9 — CID 3883867

About 4-cyano-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]-N-propylbenzamide

4-cyano-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]-N-propylbenzamide (PubChem CID 3883867) has the molecular formula C48H57N3O9 and a molecular weight of 820.00 g/mol. Its IUPAC name is 4-cyano-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]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-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]-N-propylbenzamide
• PubChem CID: 3883867
• Molecular Formula: C48H57N3O9
• Molecular Weight: 820.00 g/mol
• Exact Mass: 819.41
• IUPAC Name: 4-cyano-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]-N-propylbenzamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C48H57N3O9/c1-5-22-51(47(55)33-16-14-32(30-49)15-17-33)44-29-41(50-58-7-3)39-27-34(12-8-10-23-52)38(13-9-11-24-53)45-40-28-37(59-36-18-20-42(56-4)35(26-36)31-54)19-21-43(40)60-48(44,46(39)45)57-25-6-2/h6,14-21,26-28,31,34,38,44-46,52-53H,2,5,7-13,22-25,29H2,1,3-4H3
• InChIKey: GHWMWZVCDBBLRM-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 160.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.00
LogP ≤ 5	8.38
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 4-cyano-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]-N-propylbenzamide?

The IUPAC name of 4-cyano-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]-N-propylbenzamide (CID 3883867) is 4-cyano-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]-N-propylbenzamide.

What is the SMILES notation for 4-cyano-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]-N-propylbenzamide?

The canonical SMILES for 4-cyano-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]-N-propylbenzamide is C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of 4-cyano-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]-N-propylbenzamide?

The InChIKey is GHWMWZVCDBBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N3O9/c1-5-22-51(47(55)33-16-14-32(30-49)15-17-33)44-29-41(50-58-7-3)39-27-34(12-8-10-23-52)38(13-9-11-24-53)45-40-28-37(59-36-18-20-42(56-4)35(26-36)31-54)19-21-43(40)60-48(44,46(39)45)57-25-6-2/h6,14-21,26-28,31,34,38,44-46,52-53H,2,5,7-13,22-25,29H2,1,3-4H3.

What are the key properties of 4-cyano-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]-N-propylbenzamide?

4-cyano-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]-N-propylbenzamide has a molecular weight of 820.00 g/mol, XLogP of 8.38, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-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]-N-propylbenzamide is sourced from PubChem (CID 3883867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).