N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide

C39H56N2O7 — CID 6626455

About N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide (PubChem CID 6626455) has the molecular formula C39H56N2O7 and a molecular weight of 664.88 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide
• PubChem CID: 6626455
• Molecular Formula: C39H56N2O7
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.41
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCC)C[C@H](N(CCC)C(=O)C4CC4)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C39H56N2O7/c1-5-19-41(38(44)27-15-16-27)35-26-33(40-47-8-4)31-24-28(13-9-11-20-42)30(14-10-12-21-43)36-32-25-29(45-22-6-2)17-18-34(32)48-39(35,37(31)36)46-23-7-3/h6-7,17-18,24-25,27-28,30,35-37,42-43H,2-3,5,8-16,19-23,26H2,1,4H3/t28-,30+,35-,36+,37+,39+/m0/s1
• InChIKey: PUPGATLHHCDVDE-ZUQODCTLSA-N
• XLogP: 6.55
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide (CID 6626455) is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCC)C[C@H](N(CCC)C(=O)C4CC4)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

The InChIKey is PUPGATLHHCDVDE-ZUQODCTLSA-N. The full InChI is InChI=1S/C39H56N2O7/c1-5-19-41(38(44)27-15-16-27)35-26-33(40-47-8-4)31-24-28(13-9-11-20-42)30(14-10-12-21-43)36-32-25-29(45-22-6-2)17-18-34(32)48-39(35,37(31)36)46-23-7-3/h6-7,17-18,24-25,27-28,30,35-37,42-43H,2-3,5,8-16,19-23,26H2,1,4H3/t28-,30+,35-,36+,37+,39+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide?

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide has a molecular weight of 664.88 g/mol, XLogP of 6.55, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide is sourced from PubChem (CID 6626455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).