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

C37H52N2O8 — CID 3658711

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

N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide (PubChem CID 3658711) has the molecular formula C37H52N2O8 and a molecular weight of 652.83 g/mol. Its IUPAC name is N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide
• PubChem CID: 3658711
• Molecular Formula: C37H52N2O8
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.37
• IUPAC Name: N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)C1CC1)C32
• InChI: InChI=1S/C37H52N2O8/c1-3-19-45-37-32(39(2)36(43)24-13-14-24)23-30(38-47-33-12-6-9-20-44-33)28-21-25(10-4-7-17-40)27(11-5-8-18-41)34(35(28)37)29-22-26(42)15-16-31(29)46-37/h3,15-16,21-22,24-25,27,32-35,40-42H,1,4-14,17-20,23H2,2H3
• InChIKey: LWOUJLIPLIHTJJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide?

The IUPAC name of N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide (CID 3658711) is N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide.

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

The canonical SMILES for N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)C1CC1)C32.

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

The InChIKey is LWOUJLIPLIHTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O8/c1-3-19-45-37-32(39(2)36(43)24-13-14-24)23-30(38-47-33-12-6-9-20-44-33)28-21-25(10-4-7-17-40)27(11-5-8-18-41)34(35(28)37)29-22-26(42)15-16-31(29)46-37/h3,15-16,21-22,24-25,27,32-35,40-42H,1,4-14,17-20,23H2,2H3.

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

N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 652.83 g/mol, XLogP of 5.42, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 3658711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).