12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

C33H46N4O8 — CID 3902038

About 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (PubChem CID 3902038) has the molecular formula C33H46N4O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

Molecular Properties

• Compound Name: 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• PubChem CID: 3902038
• Molecular Formula: C33H46N4O8
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.33
• IUPAC Name: 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• SMILES: CCON=C1CC(n2nncc2OC2CCCCO2)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32
• InChI: InChI=1S/C33H46N4O8/c1-2-43-35-26-19-28(37-29(20-34-36-37)44-30-11-5-8-16-42-30)33(41)32-24(26)17-21(9-3-6-14-38)23(10-4-7-15-39)31(32)25-18-22(40)12-13-27(25)45-33/h12-13,17-18,20-21,23,28,30-32,38-41H,2-11,14-16,19H2,1H3
• InChIKey: UQUOVIQOWZWQLR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 160.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The IUPAC name of 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (CID 3902038) is 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

What is the SMILES notation for 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The canonical SMILES for 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is CCON=C1CC(n2nncc2OC2CCCCO2)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32.

What is the InChIKey of 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The InChIKey is UQUOVIQOWZWQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O8/c1-2-43-35-26-19-28(37-29(20-34-36-37)44-30-11-5-8-16-42-30)33(41)32-24(26)17-21(9-3-6-14-38)23(10-4-7-15-39)31(32)25-18-22(40)12-13-27(25)45-33/h12-13,17-18,20-21,23,28,30-32,38-41H,2-11,14-16,19H2,1H3.

What are the key properties of 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol has a molecular weight of 626.75 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[5-(oxan-2-yloxy)triazol-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is sourced from PubChem (CID 3902038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).