3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid

C32H42N4O9 — CID 5213902

About 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid

3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid (PubChem CID 5213902) has the molecular formula C32H42N4O9 and a molecular weight of 626.71 g/mol. Its IUPAC name is 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid
• PubChem CID: 5213902
• Molecular Formula: C32H42N4O9
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.30
• IUPAC Name: 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid
• SMILES: O=C(O)c1cnnn1C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
• InChI: InChI=1S/C32H42N4O9/c37-12-4-1-7-19-15-22-24(34-45-28-9-3-6-14-43-28)17-27(36-25(31(40)41)18-33-35-36)32(42)30(22)29(21(19)8-2-5-13-38)23-16-20(39)10-11-26(23)44-32/h10-11,15-16,18-19,21,27-30,37-39,42H,1-9,12-14,17H2,(H,40,41)
• InChIKey: RBLNHEYNVVAFNT-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 188.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
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 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid?

The IUPAC name of 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid (CID 5213902) is 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid.

What is the SMILES notation for 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid?

The canonical SMILES for 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid is O=C(O)c1cnnn1C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23.

What is the InChIKey of 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid?

The InChIKey is RBLNHEYNVVAFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O9/c37-12-4-1-7-19-15-22-24(34-45-28-9-3-6-14-43-28)17-27(36-25(31(40)41)18-33-35-36)32(42)30(22)29(21(19)8-2-5-13-38)23-16-20(39)10-11-26(23)44-32/h10-11,15-16,18-19,21,27-30,37-39,42H,1-9,12-14,17H2,(H,40,41).

What are the key properties of 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid?

3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid has a molecular weight of 626.71 g/mol, XLogP of 3.50, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 5213902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).