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

C33H48N4O8 — CID 3879510

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

10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (PubChem CID 3879510) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

Molecular Properties

• Compound Name: 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• PubChem CID: 3879510
• Molecular Formula: C33H48N4O8
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.35
• IUPAC Name: 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• SMILES: CCON=C1CC(n2nncc2C(OCC)OCC)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32
• InChI: InChI=1S/C33H48N4O8/c1-4-42-32(43-5-2)27-20-34-36-37(27)29-19-26(35-44-6-3)24-17-21(11-7-9-15-38)23(12-8-10-16-39)30-25-18-22(40)13-14-28(25)45-33(29,41)31(24)30/h13-14,17-18,20-21,23,29-32,38-41H,4-12,15-16,19H2,1-3H3
• InChIKey: VDGKGNQENDBHGY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 160.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.37
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': 'het-C-het_not_in_ring', '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 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The IUPAC name of 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (CID 3879510) is 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The canonical SMILES for 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is CCON=C1CC(n2nncc2C(OCC)OCC)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32.

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

The InChIKey is VDGKGNQENDBHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O8/c1-4-42-32(43-5-2)27-20-34-36-37(27)29-19-26(35-44-6-3)24-17-21(11-7-9-15-38)23(12-8-10-16-39)30-25-18-22(40)13-14-28(25)45-33(29,41)31(24)30/h13-14,17-18,20-21,23,29-32,38-41H,4-12,15-16,19H2,1-3H3.

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

10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol has a molecular weight of 628.77 g/mol, XLogP of 4.37, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is sourced from PubChem (CID 3879510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).