but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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

C49H61N3O10S — CID 3892853

About but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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

but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 3892853) has the molecular formula C49H61N3O10S and a molecular weight of 884.10 g/mol. Its IUPAC name is but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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: but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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: 3892853
• Molecular Formula: C49H61N3O10S
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.41
• IUPAC Name: but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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=CCCOC(=O)N(CCC)C1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(SC)cc5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C49H61N3O10S/c1-5-8-29-58-48(55)51(25-6-2)45-32-43(50-60-33-34-15-17-36(18-16-34)52(56)57)41-30-35(13-9-11-26-53)40(14-10-12-27-54)46-42-31-38(61-37-19-22-39(63-4)23-20-37)21-24-44(42)62-49(45,47(41)46)59-28-7-3/h5,7,15-24,30-31,35,40,45-47,53-54H,1,3,6,8-14,25-29,32-33H2,2,4H3
• InChIKey: KBOXLKNCZROQGA-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.10
LogP ≤ 5	10.37
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 but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 3892853) is but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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=CCCOC(=O)N(CCC)C1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(SC)cc5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 KBOXLKNCZROQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N3O10S/c1-5-8-29-58-48(55)51(25-6-2)45-32-43(50-60-33-34-15-17-36(18-16-34)52(56)57)41-30-35(13-9-11-26-53)40(14-10-12-27-54)46-42-31-38(61-37-19-22-39(63-4)23-20-37)21-24-44(42)62-49(45,47(41)46)59-28-7-3/h5,7,15-24,30-31,35,40,45-47,53-54H,1,3,6,8-14,25-29,32-33H2,2,4H3.

What are the key properties of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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?

but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 884.10 g/mol, XLogP of 10.37, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 3892853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).