(2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C27H27Cl2N3O4 — CID 167283360

About (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 167283360) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

• Compound Name: (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• PubChem CID: 167283360
• Molecular Formula: C27H27Cl2N3O4
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.14
• IUPAC Name: (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• SMILES: C=C(/C=C\C=C/C)[C@@H]1c2ccc(Cl)c(Cl)c2OC/C=C/[C@H](CC)N2CN1n1ccc(=O)c(O)c1C2=O
• InChI: InChI=1S/C27H27Cl2N3O4/c1-4-6-7-9-17(3)23-19-11-12-20(28)22(29)26(19)36-15-8-10-18(5-2)30-16-32(23)31-14-13-21(33)25(34)24(31)27(30)35/h4,6-14,18,23,34H,3,5,15-16H2,1-2H3/b6-4-,9-7-,10-8+/t18-,23+/m0/s1
• InChIKey: LZSACGZGLCQIGB-NXGNDUPGSA-N
• XLogP: 5.37
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The IUPAC name of (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 167283360) is (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

What is the SMILES notation for (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The canonical SMILES for (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is C=C(/C=C\C=C/C)[C@@H]1c2ccc(Cl)c(Cl)c2OC/C=C/[C@H](CC)N2CN1n1ccc(=O)c(O)c1C2=O.

What is the InChIKey of (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The InChIKey is LZSACGZGLCQIGB-NXGNDUPGSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-4-6-7-9-17(3)23-19-11-12-20(28)22(29)26(19)36-15-8-10-18(5-2)30-16-32(23)31-14-13-21(33)25(34)24(31)27(30)35/h4,6-14,18,23,34H,3,5,15-16H2,1-2H3/b6-4-,9-7-,10-8+/t18-,23+/m0/s1.

What are the key properties of (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

(2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 528.44 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11E,13S)-6,7-dichloro-13-ethyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 167283360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).