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

C42H55N3O9 — CID 3390391

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

3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea (PubChem CID 3390391) has the molecular formula C42H55N3O9 and a molecular weight of 745.91 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea
• PubChem CID: 3390391
• Molecular Formula: C42H55N3O9
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.39
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCC)CC(N(C)C(=O)NCc4ccc5c(c4)OCO5)C(OCC=C)(O2)C31
• InChI: InChI=1S/C42H55N3O9/c1-5-20-49-30-15-17-35-33(24-30)39-31(13-9-11-19-47)29(12-8-10-18-46)23-32-34(44-53-7-3)25-38(42(54-35,40(32)39)52-21-6-2)45(4)41(48)43-26-28-14-16-36-37(22-28)51-27-50-36/h5-6,14-17,22-24,29,31,38-40,46-47H,1-2,7-13,18-21,25-27H2,3-4H3,(H,43,48)
• InChIKey: DFSUMHSYIBVZAO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 140.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	6.48
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 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea (CID 3390391) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCC)CC(N(C)C(=O)NCc4ccc5c(c4)OCO5)C(OCC=C)(O2)C31.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea?

The InChIKey is DFSUMHSYIBVZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N3O9/c1-5-20-49-30-15-17-35-33(24-30)39-31(13-9-11-19-47)29(12-8-10-18-46)23-32-34(44-53-7-3)25-38(42(54-35,40(32)39)52-21-6-2)45(4)41(48)43-26-28-14-16-36-37(22-28)51-27-50-36/h5-6,14-17,22-24,29,31,38-40,46-47H,1-2,7-13,18-21,25-27H2,3-4H3,(H,43,48).

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea?

3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea has a molecular weight of 745.91 g/mol, XLogP of 6.48, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea is sourced from PubChem (CID 3390391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).