but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

C48H57N3O12 — CID 4595433

About but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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 4595433) has the molecular formula C48H57N3O12 and a molecular weight of 867.99 g/mol. Its IUPAC name is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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: 4595433
• Molecular Formula: C48H57N3O12
• Molecular Weight: 867.99 g/mol
• Exact Mass: 867.39
• IUPAC Name: but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5cccc([N+](=O)[O-])c5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C48H57N3O12/c1-4-7-24-57-47(54)50(30-32-17-19-42-43(25-32)59-31-58-42)44-29-40(49-61-6-3)38-26-33(13-8-10-21-52)37(16-9-11-22-53)45-39-28-36(62-35-15-12-14-34(27-35)51(55)56)18-20-41(39)63-48(44,46(38)45)60-23-5-2/h4-5,12,14-15,17-20,25-28,33,37,44-46,52-53H,1-2,6-11,13,16,21-24,29-31H2,3H3
• InChIKey: HTCSANKUESMWIG-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 180.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.99
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 4595433) is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5cccc([N+](=O)[O-])c5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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 HTCSANKUESMWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N3O12/c1-4-7-24-57-47(54)50(30-32-17-19-42-43(25-32)59-31-58-42)44-29-40(49-61-6-3)38-26-33(13-8-10-21-52)37(16-9-11-22-53)45-39-28-36(62-35-15-12-14-34(27-35)51(55)56)18-20-41(39)63-48(44,46(38)45)60-23-5-2/h4-5,12,14-15,17-20,25-28,33,37,44-46,52-53H,1-2,6-11,13,16,21-24,29-31H2,3H3.

What are the key properties of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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 867.99 g/mol, XLogP of 8.98, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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 4595433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).