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

C29H22IN3O6S — CID 99660358

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

(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 99660358) has the molecular formula C29H22IN3O6S and a molecular weight of 667.48 g/mol. Its IUPAC name is (11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 99660358
• Molecular Formula: C29H22IN3O6S
• Molecular Weight: 667.48 g/mol
• Exact Mass: 667.03
• IUPAC Name: (11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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(I)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C29H22IN3O6S/c1-38-22-10-8-17(14-23(22)39-2)26-19-9-7-16-5-3-4-6-18(16)25(19)31-29-32(26)28(35)24(40-29)13-15-11-20(30)27(34)21(12-15)33(36)37/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13-/t26-/m1/s1
• InChIKey: AAQYPDGCCIQPHX-NFYDWNOTSA-N
• XLogP: 4.55
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 99660358) is (11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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(I)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of (11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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 AAQYPDGCCIQPHX-NFYDWNOTSA-N. The full InChI is InChI=1S/C29H22IN3O6S/c1-38-22-10-8-17(14-23(22)39-2)26-19-9-7-16-5-3-4-6-18(16)25(19)31-29-32(26)28(35)24(40-29)13-15-11-20(30)27(34)21(12-15)33(36)37/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13-/t26-/m1/s1.

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

(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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 667.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-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 99660358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).