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

C52H60N4O7 — CID 6631951

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

N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide (PubChem CID 6631951) has the molecular formula C52H60N4O7 and a molecular weight of 853.07 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide
• PubChem CID: 6631951
• Molecular Formula: C52H60N4O7
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.45
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCCN4CC4)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/C52H60N4O7/c1-3-29-61-52-48(56(51(59)38-20-18-36(34-53)19-21-38)35-40-15-11-14-37-12-5-6-16-42(37)40)33-46(54-62-4-2)44-31-39(13-7-9-27-57)43(17-8-10-28-58)49(50(44)52)45-32-41(22-23-47(45)63-52)60-30-26-55-24-25-55/h3,5-6,11-12,14-16,18-23,31-32,39,43,48-50,57-58H,1,4,7-10,13,17,24-30,33,35H2,2H3/t39-,43+,48-,49+,50+,52+/m0/s1
• InChIKey: KJNBOZQVPMUFFF-IOAGGSLISA-N
• XLogP: 8.40
• TPSA: 136.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.07
LogP ≤ 5	8.40
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide (CID 6631951) is N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide.

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

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide is C=CCO[C@@]12Oc3ccc(OCCN4CC4)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 N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide?

The InChIKey is KJNBOZQVPMUFFF-IOAGGSLISA-N. The full InChI is InChI=1S/C52H60N4O7/c1-3-29-61-52-48(56(51(59)38-20-18-36(34-53)19-21-38)35-40-15-11-14-37-12-5-6-16-42(37)40)33-46(54-62-4-2)44-31-39(13-7-9-27-57)43(17-8-10-28-58)49(50(44)52)45-32-41(22-23-47(45)63-52)60-30-26-55-24-25-55/h3,5-6,11-12,14-16,18-23,31-32,39,43,48-50,57-58H,1,4,7-10,13,17,24-30,33,35H2,2H3/t39-,43+,48-,49+,50+,52+/m0/s1.

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

N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide has a molecular weight of 853.07 g/mol, XLogP of 8.40, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-(naphthalen-1-ylmethyl)benzamide is sourced from PubChem (CID 6631951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).