N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide

C51H77N3O7 — CID 3677878

About N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide

N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide (PubChem CID 3677878) has the molecular formula C51H77N3O7 and a molecular weight of 844.19 g/mol. Its IUPAC name is N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide.

Molecular Properties

• Compound Name: N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide
• PubChem CID: 3677878
• Molecular Formula: C51H77N3O7
• Molecular Weight: 844.19 g/mol
• Exact Mass: 843.58
• IUPAC Name: N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C51H77N3O7/c1-6-10-11-12-13-14-15-16-17-27-48(57)54(30-7-2)47-36-45(53-60-9-4)43-34-39(24-18-20-31-55)42(26-19-21-32-56)49-44-35-41(58-37-40-25-22-23-38(5)52-40)28-29-46(44)61-51(47,50(43)49)59-33-8-3/h8,22-23,25,28-29,34-35,39,42,47,49-50,55-56H,3,6-7,9-21,24,26-27,30-33,36-37H2,1-2,4-5H3
• InChIKey: RQWRBFLSDCCNLD-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.19
LogP ≤ 5	10.78
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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide?

The IUPAC name of N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide (CID 3677878) is N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide.

What is the SMILES notation for N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide?

The canonical SMILES for N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide?

The InChIKey is RQWRBFLSDCCNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H77N3O7/c1-6-10-11-12-13-14-15-16-17-27-48(57)54(30-7-2)47-36-45(53-60-9-4)43-34-39(24-18-20-31-55)42(26-19-21-32-56)49-44-35-41(58-37-40-25-22-23-38(5)52-40)28-29-46(44)61-51(47,50(43)49)59-33-8-3/h8,22-23,25,28-29,34-35,39,42,47,49-50,55-56H,3,6-7,9-21,24,26-27,30-33,36-37H2,1-2,4-5H3.

What are the key properties of N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide?

N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide has a molecular weight of 844.19 g/mol, XLogP of 10.78, 29 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyldodecanamide is sourced from PubChem (CID 3677878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).