4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide

C55H60N4O7 — CID 6631954

About 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide (PubChem CID 6631954) has the molecular formula C55H60N4O7 and a molecular weight of 889.11 g/mol. Its IUPAC name is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide
• PubChem CID: 6631954
• Molecular Formula: C55H60N4O7
• Molecular Weight: 889.11 g/mol
• Exact Mass: 888.45
• IUPAC Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C55H60N4O7/c1-4-30-64-55-51(59(54(62)40-24-22-38(34-56)23-25-40)35-42-18-13-17-39-15-6-7-20-45(39)42)33-49(58-65-5-2)47-31-41(16-8-10-28-60)46(21-9-11-29-61)52(53(47)55)48-32-44(26-27-50(48)66-55)63-36-43-19-12-14-37(3)57-43/h4,6-7,12-15,17-20,22-27,31-32,41,46,51-53,60-61H,1,5,8-11,16,21,28-30,33,35-36H2,2-3H3/t41-,46+,51-,52+,53+,55+/m0/s1
• InChIKey: RDVFKDFUEUHKSZ-WIOKPBAOSA-N
• XLogP: 9.99
• TPSA: 146.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.11
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide?

The IUPAC name of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide (CID 6631954) is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide.

What is the SMILES notation for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide?

The canonical SMILES for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide is C=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1cccc4ccccc14)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-[(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-(naphthalen-1-ylmethyl)benzamide?

The InChIKey is RDVFKDFUEUHKSZ-WIOKPBAOSA-N. The full InChI is InChI=1S/C55H60N4O7/c1-4-30-64-55-51(59(54(62)40-24-22-38(34-56)23-25-40)35-42-18-13-17-39-15-6-7-20-45(39)42)33-49(58-65-5-2)47-31-41(16-8-10-28-60)46(21-9-11-29-61)52(53(47)55)48-32-44(26-27-50(48)66-55)63-36-43-19-12-14-37(3)57-43/h4,6-7,12-15,17-20,22-27,31-32,41,46,51-53,60-61H,1,5,8-11,16,21,28-30,33,35-36H2,2-3H3/t41-,46+,51-,52+,53+,55+/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-[(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-(naphthalen-1-ylmethyl)benzamide?

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)benzamide has a molecular weight of 889.11 g/mol, XLogP of 9.99, 20 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(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-(naphthalen-1-ylmethyl)benzamide is sourced from PubChem (CID 6631954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).