1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid

C32H42N4O10 — CID 3401923

About 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid

1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid (PubChem CID 3401923) has the molecular formula C32H42N4O10 and a molecular weight of 642.71 g/mol. Its IUPAC name is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid
• PubChem CID: 3401923
• Molecular Formula: C32H42N4O10
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.29
• IUPAC Name: 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid
• SMILES: CC(C)(C)ON=C1CC(n2nnc(C(=O)O)c2C(=O)O)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32
• InChI: InChI=1S/C32H42N4O10/c1-31(2,3)46-34-22-16-24(36-28(30(42)43)27(29(40)41)33-35-36)32(44)26-20(22)14-17(8-4-6-12-37)19(9-5-7-13-38)25(26)21-15-18(39)10-11-23(21)45-32/h10-11,14-15,17,19,24-26,37-39,44H,4-9,12-13,16H2,1-3H3,(H,40,41)(H,42,43)
• InChIKey: GYCBPRJBVYPIQL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 217.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
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 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid?

The IUPAC name of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid (CID 3401923) is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid.

What is the SMILES notation for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid?

The canonical SMILES for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid is CC(C)(C)ON=C1CC(n2nnc(C(=O)O)c2C(=O)O)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32.

What is the InChIKey of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid?

The InChIKey is GYCBPRJBVYPIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O10/c1-31(2,3)46-34-22-16-24(36-28(30(42)43)27(29(40)41)33-35-36)32(44)26-20(22)14-17(8-4-6-12-37)19(9-5-7-13-38)25(26)21-15-18(39)10-11-23(21)45-32/h10-11,14-15,17,19,24-26,37-39,44H,4-9,12-13,16H2,1-3H3,(H,40,41)(H,42,43).

What are the key properties of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid?

1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid has a molecular weight of 642.71 g/mol, XLogP of 3.47, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 3401923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).