(15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C37H29N3O4 — CID 126233856

About (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126233856) has the molecular formula C37H29N3O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126233856
• Molecular Formula: C37H29N3O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.22
• IUPAC Name: (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2C3c4ccccc4C(/C=N\N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C37H29N3O4/c41-33-31-28-22-10-4-6-12-26(22)37(27-13-7-5-11-23(27)28,32(31)36(44)39(33)17-19-8-2-1-3-9-19)18-38-40-34(42)29-20-14-15-21(25-16-24(20)25)30(29)35(40)43/h1-15,18,20-21,24-25,28-32H,16-17H2/b38-18-/t20-,21-,24-,25+,28?,29+,30+,31+,32+,37?/m0/s1
• InChIKey: ZMWNQEUPAFDIJW-FJABWSNMSA-N
• XLogP: 4.27
• TPSA: 87.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126233856) is (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(/C=N\N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1.

What is the InChIKey of (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is ZMWNQEUPAFDIJW-FJABWSNMSA-N. The full InChI is InChI=1S/C37H29N3O4/c41-33-31-28-22-10-4-6-12-26(22)37(27-13-7-5-11-23(27)28,32(31)36(44)39(33)17-19-8-2-1-3-9-19)18-38-40-34(42)29-20-14-15-21(25-16-24(20)25)30(29)35(40)43/h1-15,18,20-21,24-25,28-32H,16-17H2/b38-18-/t20-,21-,24-,25+,28?,29+,30+,31+,32+,37?/m0/s1.

What are the key properties of (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 579.66 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-17-benzyl-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126233856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).