(11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C31H27N3O7S — CID 124539195

About (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124539195) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124539195
• Molecular Formula: C31H27N3O7S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.16
• IUPAC Name: (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(OC)c(OC)cc5[N+](=O)[O-])c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C31H27N3O7S/c1-38-23-12-10-18(13-24(23)39-2)29-21-11-9-17-7-5-6-8-20(17)28(21)32-31-33(29)30(35)27(42-31)15-19-14-25(40-3)26(41-4)16-22(19)34(36)37/h5-8,10,12-16,29H,9,11H2,1-4H3/b27-15-/t29-/m1/s1
• InChIKey: VMSJPLVTGMEFIF-QUNTYYFUSA-N
• XLogP: 4.26
• TPSA: 114.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124539195) is (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(OC)c(OC)cc5[N+](=O)[O-])c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is VMSJPLVTGMEFIF-QUNTYYFUSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-38-23-12-10-18(13-24(23)39-2)29-21-11-9-17-7-5-6-8-20(17)28(21)32-31-33(29)30(35)27(42-31)15-19-14-25(40-3)26(41-4)16-22(19)34(36)37/h5-8,10,12-16,29H,9,11H2,1-4H3/b27-15-/t29-/m1/s1.

What are the key properties of (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 585.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124539195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).