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

C36H46N4O6 — CID 3264464

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

15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (PubChem CID 3264464) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-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: 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• PubChem CID: 3264464
• Molecular Formula: C36H46N4O6
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.34
• IUPAC Name: 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• SMILES: CC(C)(C)ON=C1CC(n2nncc2-c2ccccc2)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32
• InChI: InChI=1S/C36H46N4O6/c1-35(2,3)46-38-29-21-32(40-30(22-37-39-40)23-11-5-4-6-12-23)36(44)34-27(29)19-24(13-7-9-17-41)26(14-8-10-18-42)33(34)28-20-25(43)15-16-31(28)45-36/h4-6,11-12,15-16,19-20,22,24,26,32-34,41-44H,7-10,13-14,17-18,21H2,1-3H3
• InChIKey: FCFYPWZFCCDCOD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 142.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-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 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (CID 3264464) is 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-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 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-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 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is CC(C)(C)ON=C1CC(n2nncc2-c2ccccc2)C2(O)Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C1C32.

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

The InChIKey is FCFYPWZFCCDCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-35(2,3)46-38-29-21-32(40-30(22-37-39-40)23-11-5-4-6-12-23)36(44)34-27(29)19-24(13-7-9-17-41)26(14-8-10-18-42)33(34)28-20-25(43)15-16-31(28)45-36/h4-6,11-12,15-16,19-20,22,24,26,32-34,41-44H,7-10,13-14,17-18,21H2,1-3H3.

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

15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-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 630.79 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-(5-phenyltriazol-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 3264464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).