ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C47H60N4O10 — CID 5023443

About ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 5023443) has the molecular formula C47H60N4O10 and a molecular weight of 841.01 g/mol. Its IUPAC name is ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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: ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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: 5023443
• Molecular Formula: C47H60N4O10
• Molecular Weight: 841.01 g/mol
• Exact Mass: 840.43
• IUPAC Name: ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OCC)C32
• InChI: InChI=1S/C47H60N4O10/c1-5-23-50(46(54)57-7-3)43-29-41(49-60-30-33-17-19-36(20-18-33)51(55)56)39-27-34(14-8-10-24-52)38(16-9-11-25-53)44-40-28-37(58-31-35-15-12-13-32(4)48-35)21-22-42(40)61-47(43,45(39)44)59-26-6-2/h6,12-13,15,17-22,27-28,34,38,43-45,52-53H,2,5,7-11,14,16,23-26,29-31H2,1,3-4H3
• InChIKey: JXSDSGFKYCTDOP-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 175.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.01
LogP ≤ 5	8.58
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 ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 5023443) is ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OCC)C32.

What is the InChIKey of ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 JXSDSGFKYCTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4O10/c1-5-23-50(46(54)57-7-3)43-29-41(49-60-30-33-17-19-36(20-18-33)51(55)56)39-27-34(14-8-10-24-52)38(16-9-11-25-53)44-40-28-37(58-31-35-15-12-13-32(4)48-35)21-22-42(40)61-47(43,45(39)44)59-26-6-2/h6,12-13,15,17-22,27-28,34,38,43-45,52-53H,2,5,7-11,14,16,23-26,29-31H2,1,3-4H3.

What are the key properties of ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 841.01 g/mol, XLogP of 8.58, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-[(4-nitrophenyl)methoxyimino]-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 5023443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).