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

C38H49N5O10 — CID 3905428

About 10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (PubChem CID 3905428) has the molecular formula C38H49N5O10 and a molecular weight of 735.84 g/mol. Its IUPAC name is 10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• PubChem CID: 3905428
• Molecular Formula: C38H49N5O10
• Molecular Weight: 735.84 g/mol
• Exact Mass: 735.35
• IUPAC Name: 10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• SMILES: CCOC(OCC)c1cnnn1C1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
• InChI: InChI=1S/C38H49N5O10/c1-3-50-37(51-4-2)32-22-39-41-42(32)34-21-31(40-52-23-24-11-13-26(14-12-24)43(48)49)29-19-25(9-5-7-17-44)28(10-6-8-18-45)35-30-20-27(46)15-16-33(30)53-38(34,47)36(29)35/h11-16,19-20,22,25,28,34-37,44-47H,3-10,17-18,21,23H2,1-2H3
• InChIKey: VCWGZOXKLYLPQK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 204.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.84
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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': 'nitro_group', '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]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (CID 3905428) is 10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is CCOC(OCC)c1cnnn1C1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23.

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

The InChIKey is VCWGZOXKLYLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O10/c1-3-50-37(51-4-2)32-22-39-41-42(32)34-21-31(40-52-23-24-11-13-26(14-12-24)43(48)49)29-19-25(9-5-7-17-44)28(10-6-8-18-45)35-30-20-27(46)15-16-33(30)53-38(34,47)36(29)35/h11-16,19-20,22,25,28,34-37,44-47H,3-10,17-18,21,23H2,1-2H3.

What are the key properties of 10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol has a molecular weight of 735.84 g/mol, XLogP of 5.46, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-(diethoxymethyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is sourced from PubChem (CID 3905428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).