14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione

C27H24BrNO5S — CID 70911201

About 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione

14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione (PubChem CID 70911201) has the molecular formula C27H24BrNO5S and a molecular weight of 554.46 g/mol. Its IUPAC name is 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione.

Molecular Properties

• Compound Name: 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione
• PubChem CID: 70911201
• Molecular Formula: C27H24BrNO5S
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.06
• IUPAC Name: 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione
• SMILES: COc1ccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C2(CCCCC2)C2C=C(Br)C=CC24)cc1
• InChI: InChI=1S/C27H24BrNO5S/c1-33-16-6-8-17(9-7-16)35-24-23(30)22-20(34-26(24)32)14-21-27(11-3-2-4-12-27)18-13-15(28)5-10-19(18)29(21)25(22)31/h5-10,13-14,18-19,30H,2-4,11-12H2,1H3
• InChIKey: HYMROOHIYQKKFE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione?

The IUPAC name of 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione (CID 70911201) is 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione.

What is the SMILES notation for 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione?

The canonical SMILES for 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione is COc1ccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C2(CCCCC2)C2C=C(Br)C=CC24)cc1.

What is the InChIKey of 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione?

The InChIKey is HYMROOHIYQKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO5S/c1-33-16-6-8-17(9-7-16)35-24-23(30)22-20(34-26(24)32)14-21-27(11-3-2-4-12-27)18-13-15(28)5-10-19(18)29(21)25(22)31/h5-10,13-14,18-19,30H,2-4,11-12H2,1H3.

What are the key properties of 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione?

14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione has a molecular weight of 554.46 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-bromo-7-hydroxy-6-(4-methoxyphenyl)sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,12,14-pentaene-17,1'-cyclohexane]-5,9-dione is sourced from PubChem (CID 70911201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).