tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate

C38H52N4O8 — CID 5221614

IUPACtert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate
SMILESC=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(n4nncc4C(=O)OC(C)(C)C)C(OCC=C)(O2)C31
InChIInChI=1S/C38H52N4O8/c1-7-19-47-26-15-16-32-29(22-26)34-27(14-10-12-18-44)25(13-9-11-17-43)21-28-30(40-46-6)23-33(38(49-32,35(28)34)48-20-8-2)42-31(24-39-41-42)36(45)50-37(3,4)5/h7-8,15-16,21-22,24-25,27,33-35,43-44H,1-2,9-14,17-20,23H2,3-6H3
InChIKeyQAEPLBPGFIKDNA-UHFFFAOYSA-N
MW692.85 g/mol
LogP5.93
Rot. Bonds17

About tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate

tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate (PubChem CID 5221614) has the molecular formula C38H52N4O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate
PubChem CID5221614
Molecular FormulaC38H52N4O8
Molecular Weight692.85 g/mol
Exact Mass692.38
IUPAC Nametert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate
SMILESC=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(n4nncc4C(=O)OC(C)(C)C)C(OCC=C)(O2)C31
InChIInChI=1S/C38H52N4O8/c1-7-19-47-26-15-16-32-29(22-26)34-27(14-10-12-18-44)25(13-9-11-17-43)21-28-30(40-46-6)23-33(38(49-32,35(28)34)48-20-8-2)42-31(24-39-41-42)36(45)50-37(3,4)5/h7-8,15-16,21-22,24-25,27,33-35,43-44H,1-2,9-14,17-20,23H2,3-6H3
InChIKeyQAEPLBPGFIKDNA-UHFFFAOYSA-N
XLogP5.93
TPSA146.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

methyl 3-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-carboxylate
CID 3645545
ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 6626435
4-[(1S,9S,10S,15R,16R,17S)-10-[5-(diethoxymethyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 6626442
ditert-butyl 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 3621572
diethyl 1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 4597829
dimethyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6626352
4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-16-(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 3934201
4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-12-ethoxyimino-16-(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
CID 6626343
ditert-butyl 1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 6626375
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
3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-carboxylic acid
CID 6626399
methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
CID 6626274

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate?
The IUPAC name of tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate (CID 5221614) is tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate.
What is the SMILES notation for tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate?
The canonical SMILES for tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(n4nncc4C(=O)OC(C)(C)C)C(OCC=C)(O2)C31.
What is the InChIKey of tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate?
The InChIKey is QAEPLBPGFIKDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O8/c1-7-19-47-26-15-16-32-29(22-26)34-27(14-10-12-18-44)25(13-9-11-17-43)21-28-30(40-46-6)23-33(38(49-32,35(28)34)48-20-8-2)42-31(24-39-41-42)36(45)50-37(3,4)5/h7-8,15-16,21-22,24-25,27,33-35,43-44H,1-2,9-14,17-20,23H2,3-6H3.
What are the key properties of tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate?
tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate has a molecular weight of 692.85 g/mol, XLogP of 5.93, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-carboxylate is sourced from PubChem (CID 5221614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).