but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate

C52H66N2O10 — CID 5138059

About but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate

but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate (PubChem CID 5138059) has the molecular formula C52H66N2O10 and a molecular weight of 879.10 g/mol. Its IUPAC name is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate
• PubChem CID: 5138059
• Molecular Formula: C52H66N2O10
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.47
• IUPAC Name: but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate
• SMILES: C=CCCOC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(C)c(C)c5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C52H66N2O10/c1-8-10-26-58-50(57)54(32-36-18-21-45-46(28-36)60-33-59-45)47-31-43(53-64-51(5,6)7)41-29-37(15-11-13-23-55)40(16-12-14-24-56)48-42-30-39(62-38-19-17-34(3)35(4)27-38)20-22-44(42)63-52(47,49(41)48)61-25-9-2/h8-9,17-22,27-30,37,40,47-49,55-56H,1-2,10-16,23-26,31-33H2,3-7H3
• InChIKey: BRJWUGDIAXSFLQ-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.10
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate?

The IUPAC name of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate (CID 5138059) is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate.

What is the SMILES notation for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate?

The canonical SMILES for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate is C=CCCOC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(C)c(C)c5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate?

The InChIKey is BRJWUGDIAXSFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N2O10/c1-8-10-26-58-50(57)54(32-36-18-21-45-46(28-36)60-33-59-45)47-31-43(53-64-51(5,6)7)41-29-37(15-11-13-23-55)40(16-12-14-24-56)48-42-30-39(62-38-19-17-34(3)35(4)27-38)20-22-44(42)63-52(47,49(41)48)61-25-9-2/h8-9,17-22,27-30,37,40,47-49,55-56H,1-2,10-16,23-26,31-33H2,3-7H3.

What are the key properties of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate?

but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate has a molecular weight of 879.10 g/mol, XLogP of 10.47, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate is sourced from PubChem (CID 5138059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).