6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

C24H18BrNO5S — CID 59241308

About 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (PubChem CID 59241308) has the molecular formula C24H18BrNO5S and a molecular weight of 512.38 g/mol. Its IUPAC name is 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.

Molecular Properties

• Compound Name: 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
• PubChem CID: 59241308
• Molecular Formula: C24H18BrNO5S
• Molecular Weight: 512.38 g/mol
• Exact Mass: 511.01
• IUPAC Name: 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
• SMILES: COc1ccc2c(c1)C(C)(C)c1cc3oc(=O)c(Sc4ccccc4Br)c(O)c3c(=O)n1-2
• InChI: InChI=1S/C24H18BrNO5S/c1-24(2)13-10-12(30-3)8-9-15(13)26-18(24)11-16-19(22(26)28)20(27)21(23(29)31-16)32-17-7-5-4-6-14(17)25/h4-11,27H,1-3H3
• InChIKey: FVWWNXGEJHZXMK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?

The IUPAC name of 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (CID 59241308) is 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.

What is the SMILES notation for 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?

The canonical SMILES for 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is COc1ccc2c(c1)C(C)(C)c1cc3oc(=O)c(Sc4ccccc4Br)c(O)c3c(=O)n1-2.

What is the InChIKey of 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?

The InChIKey is FVWWNXGEJHZXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO5S/c1-24(2)13-10-12(30-3)8-9-15(13)26-18(24)11-16-19(22(26)28)20(27)21(23(29)31-16)32-17-7-5-4-6-14(17)25/h4-11,27H,1-3H3.

What are the key properties of 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?

6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione has a molecular weight of 512.38 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bromophenyl)sulfanyl-7-hydroxy-14-methoxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is sourced from PubChem (CID 59241308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).