(4-nitrophenyl) N-[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]-N-propylcarbamate

C43H58N4O10 — CID 4602542

About (4-nitrophenyl) N-[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]-N-propylcarbamate

(4-nitrophenyl) N-[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]-N-propylcarbamate (PubChem CID 4602542) has the molecular formula C43H58N4O10 and a molecular weight of 790.95 g/mol. Its IUPAC name is (4-nitrophenyl) N-[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]-N-propylcarbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[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]-N-propylcarbamate
• PubChem CID: 4602542
• Molecular Formula: C43H58N4O10
• Molecular Weight: 790.95 g/mol
• Exact Mass: 790.42
• IUPAC Name: (4-nitrophenyl) N-[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]-N-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C43H58N4O10/c1-4-19-46(42(50)56-32-15-13-31(14-16-32)47(51)52)39-29-37(44-55-6-3)35-27-30(11-7-9-23-48)34(12-8-10-24-49)40-36-28-33(53-26-22-45-20-21-45)17-18-38(36)57-43(39,41(35)40)54-25-5-2/h5,13-18,27-28,30,34,39-41,48-49H,2,4,6-12,19-26,29H2,1,3H3
• InChIKey: ANGPQSLPVRFNPY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 165.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.95
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[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]-N-propylcarbamate?

The IUPAC name of (4-nitrophenyl) N-[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]-N-propylcarbamate (CID 4602542) is (4-nitrophenyl) N-[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]-N-propylcarbamate.

What is the SMILES notation for (4-nitrophenyl) N-[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]-N-propylcarbamate?

The canonical SMILES for (4-nitrophenyl) N-[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]-N-propylcarbamate is C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of (4-nitrophenyl) N-[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]-N-propylcarbamate?

The InChIKey is ANGPQSLPVRFNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N4O10/c1-4-19-46(42(50)56-32-15-13-31(14-16-32)47(51)52)39-29-37(44-55-6-3)35-27-30(11-7-9-23-48)34(12-8-10-24-49)40-36-28-33(53-26-22-45-20-21-45)17-18-38(36)57-43(39,41(35)40)54-25-5-2/h5,13-18,27-28,30,34,39-41,48-49H,2,4,6-12,19-26,29H2,1,3H3.

What are the key properties of (4-nitrophenyl) N-[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]-N-propylcarbamate?

(4-nitrophenyl) N-[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]-N-propylcarbamate has a molecular weight of 790.95 g/mol, XLogP of 6.85, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[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]-N-propylcarbamate is sourced from PubChem (CID 4602542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).