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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide

C54H70N2O8 — CID 5124625

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 5124625) has the molecular formula C54H70N2O8 and a molecular weight of 875.16 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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide.

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 5124625
• Molecular Formula: C54H70N2O8
• Molecular Weight: 875.16 g/mol
• Exact Mass: 874.51
• 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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC4CCCCO4)CC(N(Cc4cccc5ccccc45)C(=O)CCC4CCCC4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C54H70N2O8/c1-3-31-60-42-26-27-48-46(35-42)52-44(23-10-13-30-58)40(19-9-12-29-57)34-45-47(55-64-51-24-11-14-33-61-51)36-49(54(63-48,53(45)52)62-32-4-2)56(50(59)28-25-38-16-5-6-17-38)37-41-21-15-20-39-18-7-8-22-43(39)41/h3-4,7-8,15,18,20-22,26-27,34-35,38,40,44,49,51-53,57-58H,1-2,5-6,9-14,16-17,19,23-25,28-33,36-37H2
• InChIKey: AFHJUMYUTVLYNW-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.16
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide?

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide (CID 5124625) 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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide.

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide?

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC4CCCCO4)CC(N(Cc4cccc5ccccc45)C(=O)CCC4CCCC4)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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide?

The InChIKey is AFHJUMYUTVLYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N2O8/c1-3-31-60-42-26-27-48-46(35-42)52-44(23-10-13-30-58)40(19-9-12-29-57)34-45-47(55-64-51-24-11-14-33-61-51)36-49(54(63-48,53(45)52)62-32-4-2)56(50(59)28-25-38-16-5-6-17-38)37-41-21-15-20-39-18-7-8-22-43(39)41/h3-4,7-8,15,18,20-22,26-27,34-35,38,40,44,49,51-53,57-58H,1-2,5-6,9-14,16-17,19,23-25,28-33,36-37H2.

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide?

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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 875.16 g/mol, XLogP of 10.56, 22 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-cyclopentyl-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 5124625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).