N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide

C47H64N4O9 — CID 3876461

About N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide

N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 3876461) has the molecular formula C47H64N4O9 and a molecular weight of 829.05 g/mol. Its IUPAC name is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide
• PubChem CID: 3876461
• Molecular Formula: C47H64N4O9
• Molecular Weight: 829.05 g/mol
• Exact Mass: 828.47
• IUPAC Name: N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide
• SMILES: C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C47H64N4O9/c1-5-25-58-47-42(51(21-26-56-28-24-54)45(55)34-14-12-33(32-48)13-15-34)31-40(49-60-46(2,3)4)38-29-35(10-6-8-22-52)37(11-7-9-23-53)43(44(38)47)39-30-36(16-17-41(39)59-47)57-27-20-50-18-19-50/h5,12-17,29-30,35,37,42-44,52-54H,1,6-11,18-28,31H2,2-4H3
• InChIKey: UXSXVTRPHHZRJG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 166.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.05
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide?

The IUPAC name of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 3876461) is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide.

What is the SMILES notation for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide?

The canonical SMILES for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide is C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide?

The InChIKey is UXSXVTRPHHZRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N4O9/c1-5-25-58-47-42(51(21-26-56-28-24-54)45(55)34-14-12-33(32-48)13-15-34)31-40(49-60-46(2,3)4)38-29-35(10-6-8-22-52)37(11-7-9-23-53)43(44(38)47)39-30-36(16-17-41(39)59-47)57-27-20-50-18-19-50/h5,12-17,29-30,35,37,42-44,52-54H,1,6-11,18-28,31H2,2-4H3.

What are the key properties of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide?

N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 829.05 g/mol, XLogP of 5.84, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 3876461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).