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

C44H50N4O9 — CID 6628853

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

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide (PubChem CID 6628853) has the molecular formula C44H50N4O9 and a molecular weight of 778.90 g/mol. Its IUPAC name is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide
• PubChem CID: 6628853
• Molecular Formula: C44H50N4O9
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.36
• IUPAC Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C44H50N4O9/c1-4-23-54-44-40(47(3)43(51)30-17-15-29(28-45)16-18-30)27-38(46-55-5-2)36-24-31(11-6-8-21-49)35(14-7-9-22-50)41(42(36)44)37-26-34(19-20-39(37)57-44)56-33-13-10-12-32(25-33)48(52)53/h4,10,12-13,15-20,24-26,31,35,40-42,49-50H,1,5-9,11,14,21-23,27H2,2-3H3/t31-,35+,40-,41+,42+,44+/m0/s1
• InChIKey: KUFCHGITYMTMAP-JVVQYDNKSA-N
• XLogP: 7.68
• TPSA: 176.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.90
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide (CID 6628853) is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide.

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

The canonical SMILES for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide is C=CCO[C@@]12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)c1ccc(C#N)cc1)[C@H]32.

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

The InChIKey is KUFCHGITYMTMAP-JVVQYDNKSA-N. The full InChI is InChI=1S/C44H50N4O9/c1-4-23-54-44-40(47(3)43(51)30-17-15-29(28-45)16-18-30)27-38(46-55-5-2)36-24-31(11-6-8-21-49)35(14-7-9-22-50)41(42(36)44)37-26-34(19-20-39(37)57-44)56-33-13-10-12-32(25-33)48(52)53/h4,10,12-13,15-20,24-26,31,35,40-42,49-50H,1,5-9,11,14,21-23,27H2,2-3H3/t31-,35+,40-,41+,42+,44+/m0/s1.

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

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide has a molecular weight of 778.90 g/mol, XLogP of 7.68, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide is sourced from PubChem (CID 6628853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).