dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate

C38H50N4O10 — CID 6626333

About dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate

dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (PubChem CID 6626333) has the molecular formula C38H50N4O10 and a molecular weight of 722.84 g/mol. Its IUPAC name is dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• PubChem CID: 6626333
• Molecular Formula: C38H50N4O10
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.35
• IUPAC Name: dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCC)C[C@H](n4nnc(C(=O)OC)c4C(=O)OC)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C38H50N4O10/c1-6-19-49-25-15-16-30-28(22-25)32-26(14-10-12-18-44)24(13-9-11-17-43)21-27-29(40-51-8-3)23-31(38(52-30,33(27)32)50-20-7-2)42-35(37(46)48-5)34(39-41-42)36(45)47-4/h6-7,15-16,21-22,24,26,31-33,43-44H,1-2,8-14,17-20,23H2,3-5H3/t24-,26+,31-,32+,33+,38+/m0/s1
• InChIKey: GUYQNEYGNREBBQ-DKUSTSTBSA-N
• XLogP: 4.94
• TPSA: 173.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The IUPAC name of dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate (CID 6626333) is dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCC)C[C@H](n4nnc(C(=O)OC)c4C(=O)OC)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

The InChIKey is GUYQNEYGNREBBQ-DKUSTSTBSA-N. The full InChI is InChI=1S/C38H50N4O10/c1-6-19-49-25-15-16-30-28(22-25)32-26(14-10-12-18-44)24(13-9-11-17-43)21-27-29(40-51-8-3)23-31(38(52-30,33(27)32)50-20-7-2)42-35(37(46)48-5)34(39-41-42)36(45)47-4/h6-7,15-16,21-22,24,26,31-33,43-44H,1-2,8-14,17-20,23H2,3-5H3/t24-,26+,31-,32+,33+,38+/m0/s1.

What are the key properties of dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate?

dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate has a molecular weight of 722.84 g/mol, XLogP of 4.94, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 6626333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).