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

C37H46N4O7 — CID 5213903

About 15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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 5213903) has the molecular formula C37H46N4O7 and a molecular weight of 658.80 g/mol. Its IUPAC name is 15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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: 5213903
• Molecular Formula: C37H46N4O7
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.34
• IUPAC Name: 15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: OCCCCC1C=C2C(=NOC3CCCCO3)CC(n3nncc3-c3ccccc3)C3(O)Oc4ccc(O)cc4C(C1CCCCO)C23
• InChI: InChI=1S/C37H46N4O7/c42-17-7-4-12-25-20-28-30(39-48-34-14-6-9-19-46-34)22-33(41-31(23-38-40-41)24-10-2-1-3-11-24)37(45)36(28)35(27(25)13-5-8-18-43)29-21-26(44)15-16-32(29)47-37/h1-3,10-11,15-16,20-21,23,25,27,33-36,42-45H,4-9,12-14,17-19,22H2
• InChIKey: LRUAZXZIKJLFSY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 151.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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 5213903) is 15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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 OCCCCC1C=C2C(=NOC3CCCCO3)CC(n3nncc3-c3ccccc3)C3(O)Oc4ccc(O)cc4C(C1CCCCO)C23.

What is the InChIKey of 15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 LRUAZXZIKJLFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O7/c42-17-7-4-12-25-20-28-30(39-48-34-14-6-9-19-46-34)22-33(41-31(23-38-40-41)24-10-2-1-3-11-24)37(45)36(28)35(27(25)13-5-8-18-43)29-21-26(44)15-16-32(29)47-37/h1-3,10-11,15-16,20-21,23,25,27,33-36,42-45H,4-9,12-14,17-19,22H2.

What are the key properties of 15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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 658.80 g/mol, XLogP of 5.47, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 5213903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).