but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate

C97H121Cl4N7O26 — CID 172967361

About but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate

but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate (PubChem CID 172967361) has the molecular formula C97H121Cl4N7O26 and a molecular weight of 1942.87 g/mol. Its IUPAC name is but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate
• PubChem CID: 172967361
• Molecular Formula: C97H121Cl4N7O26
• Molecular Weight: 1942.87 g/mol
• Exact Mass: 1939.71
• IUPAC Name: but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate
• SMILES: C=CCC/C=C/C(Cc1c(Cl)c(O)cc(O)c1C(=O)OCCC=C)=N/OCC(=O)N1CCCCC1.C=CCC/C=C/C(Cc1c(Cl)c(O)cc(O)c1C(=O)OCCC=C)=N\OCC(=O)N1CCCCC1.COC(=O)CO/N=C1\C=C\CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.COC1CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C/C(=N\OCC(=O)N2CCCCC2)C1
• InChI: InChI=1S/2C26H33ClN2O6.C25H33ClN2O7.C20H22ClNO7/c2*1-3-5-7-9-12-19(28-35-18-23(32)29-13-10-8-11-14-29)16-20-24(26(33)34-15-6-4-2)21(30)17-22(31)25(20)27;1-33-18-9-5-2-3-8-12-34-25(32)23-19(24(26)21(30)15-20(23)29)14-17(13-18)27-35-16-22(31)28-10-6-4-7-11-28;1-27-17(25)12-29-22-13-8-6-4-2-3-5-7-9-28-20(26)18-14(10-13)19(21)16(24)11-15(18)23/h2*3-4,9,12,17,30-31H,1-2,5-8,10-11,13-16,18H2;2-3,15,18,29-30H,4-14,16H2,1H3;3,5-6,8,11,23-24H,2,4,7,9-10,12H2,1H3/b12-9+,28-19+;12-9+,28-19-;3-2+,27-17-;5-3+,8-6+,22-13+
• InChIKey: HFMBXRDWTOJOFT-GWTCBGPESA-N
• XLogP: 17.14
• TPSA: 449.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.87
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate?

The IUPAC name of but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate (CID 172967361) is but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate.

What is the SMILES notation for but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate?

The canonical SMILES for but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate is C=CCC/C=C/C(Cc1c(Cl)c(O)cc(O)c1C(=O)OCCC=C)=N/OCC(=O)N1CCCCC1.C=CCC/C=C/C(Cc1c(Cl)c(O)cc(O)c1C(=O)OCCC=C)=N\OCC(=O)N1CCCCC1.COC(=O)CO/N=C1\C=C\CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.COC1CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C/C(=N\OCC(=O)N2CCCCC2)C1.

What is the InChIKey of but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate?

The InChIKey is HFMBXRDWTOJOFT-GWTCBGPESA-N. The full InChI is InChI=1S/2C26H33ClN2O6.C25H33ClN2O7.C20H22ClNO7/c2*1-3-5-7-9-12-19(28-35-18-23(32)29-13-10-8-11-14-29)16-20-24(26(33)34-15-6-4-2)21(30)17-22(31)25(20)27;1-33-18-9-5-2-3-8-12-34-25(32)23-19(24(26)21(30)15-20(23)29)14-17(13-18)27-35-16-22(31)28-10-6-4-7-11-28;1-27-17(25)12-29-22-13-8-6-4-2-3-5-7-9-28-20(26)18-14(10-13)19(21)16(24)11-15(18)23/h2*3-4,9,12,17,30-31H,1-2,5-8,10-11,13-16,18H2;2-3,15,18,29-30H,4-14,16H2,1H3;3,5-6,8,11,23-24H,2,4,7,9-10,12H2,1H3/b12-9+,28-19+;12-9+,28-19-;3-2+,27-17-;5-3+,8-6+,22-13+.

What are the key properties of but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate?

but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate has a molecular weight of 1942.87 g/mol, XLogP of 17.14, 33 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate is sourced from PubChem (CID 172967361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).