but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C48H60N2O8 — CID 3958638

About but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-12-methoxyimino-4-(4-phenylphenoxy)-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 3958638) has the molecular formula C48H60N2O8 and a molecular weight of 793.01 g/mol. Its IUPAC name is but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-12-methoxyimino-4-(4-phenylphenoxy)-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: 3958638
• Molecular Formula: C48H60N2O8
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.43
• IUPAC Name: but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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(=NOC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(-c6ccccc6)cc5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C48H60N2O8/c1-5-8-30-55-47(53)50(26-6-2)44-33-42(49-54-4)40-31-36(18-12-14-27-51)39(19-13-15-28-52)45-41-32-38(24-25-43(41)58-48(44,46(40)45)56-29-7-3)57-37-22-20-35(21-23-37)34-16-10-9-11-17-34/h5,7,9-11,16-17,20-25,31-32,36,39,44-46,51-52H,1,3,6,8,12-15,18-19,26-30,33H2,2,4H3
• InChIKey: MHYVRUGEGWURBR-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-12-methoxyimino-4-(4-phenylphenoxy)-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 3958638) is but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-12-methoxyimino-4-(4-phenylphenoxy)-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)-12-methoxyimino-4-(4-phenylphenoxy)-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(=NOC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(-c6ccccc6)cc5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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 MHYVRUGEGWURBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2O8/c1-5-8-30-55-47(53)50(26-6-2)44-33-42(49-54-4)40-31-36(18-12-14-27-51)39(19-13-15-28-52)45-41-32-38(24-25-43(41)58-48(44,46(40)45)56-29-7-3)57-37-22-20-35(21-23-37)34-16-10-9-11-17-34/h5,7,9-11,16-17,20-25,31-32,36,39,44-46,51-52H,1,3,6,8,12-15,18-19,26-30,33H2,2,4H3.

What are the key properties of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-12-methoxyimino-4-(4-phenylphenoxy)-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 793.01 g/mol, XLogP of 9.83, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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 3958638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).