N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide

C47H61N3O10 — CID 5006902

About N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide

N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 5006902) has the molecular formula C47H61N3O10 and a molecular weight of 828.02 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• PubChem CID: 5006902
• Molecular Formula: C47H61N3O10
• Molecular Weight: 828.02 g/mol
• Exact Mass: 827.44
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC4CCCCO4)CC(N(CCOCCO)C(=O)c4ccc(C#N)cc4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C47H61N3O10/c1-3-24-56-36-18-19-41-39(30-36)44-37(12-6-9-22-52)35(11-5-8-21-51)29-38-40(49-60-43-13-7-10-26-57-43)31-42(47(59-41,45(38)44)58-25-4-2)50(20-27-55-28-23-53)46(54)34-16-14-33(32-48)15-17-34/h3-4,14-19,29-30,35,37,42-45,51-53H,1-2,5-13,20-28,31H2
• InChIKey: HTMYYOYHQLUPJE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 172.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.02
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 5006902) is N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC4CCCCO4)CC(N(CCOCCO)C(=O)c4ccc(C#N)cc4)C(OCC=C)(O2)C31.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The InChIKey is HTMYYOYHQLUPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N3O10/c1-3-24-56-36-18-19-41-39(30-36)44-37(12-6-9-22-52)35(11-5-8-21-51)29-38-40(49-60-43-13-7-10-26-57-43)31-42(47(59-41,45(38)44)58-25-4-2)50(20-27-55-28-23-53)46(54)34-16-14-33(32-48)15-17-34/h3-4,14-19,29-30,35,37,42-45,51-53H,1-2,5-13,20-28,31H2.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 828.02 g/mol, XLogP of 6.43, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 5006902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).