but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate

C50H79N3O9 — CID 4266374

About but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate

but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate (PubChem CID 4266374) has the molecular formula C50H79N3O9 and a molecular weight of 866.19 g/mol. Its IUPAC name is but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate
• PubChem CID: 4266374
• Molecular Formula: C50H79N3O9
• Molecular Weight: 866.19 g/mol
• Exact Mass: 865.58
• IUPAC Name: but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate
• SMILES: C=CCCOC(=O)N(C)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)NCCCCCCCCCCCC)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C50H79N3O9/c1-8-11-13-14-15-16-17-18-19-22-29-51-47(56)60-38-27-28-43-41(35-38)45-39(26-21-24-31-55)37(25-20-23-30-54)34-40-42(52-62-49(4,5)6)36-44(53(7)48(57)58-33-12-9-2)50(61-43,46(40)45)59-32-10-3/h9-10,27-28,34-35,37,39,44-46,54-55H,2-3,8,11-26,29-33,36H2,1,4-7H3,(H,51,56)
• InChIKey: XRERDQPYUMUJMD-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.19
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate?

The IUPAC name of but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate (CID 4266374) is but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate.

What is the SMILES notation for but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate?

The canonical SMILES for but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate is C=CCCOC(=O)N(C)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)NCCCCCCCCCCCC)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate?

The InChIKey is XRERDQPYUMUJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H79N3O9/c1-8-11-13-14-15-16-17-18-19-22-29-51-47(56)60-38-27-28-43-41(35-38)45-39(26-21-24-31-55)37(25-20-23-30-54)34-40-42(52-62-49(4,5)6)36-44(53(7)48(57)58-33-12-9-2)50(61-43,46(40)45)59-32-10-3/h9-10,27-28,34-35,37,39,44-46,54-55H,2-3,8,11-26,29-33,36H2,1,4-7H3,(H,51,56).

What are the key properties of but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate?

but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate has a molecular weight of 866.19 g/mol, XLogP of 10.77, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[4-(dodecylcarbamoyloxy)-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]-N-methylcarbamate is sourced from PubChem (CID 4266374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).