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

C27H23NO5S — CID 59241801

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

7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (PubChem CID 59241801) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is 7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.

Molecular Properties

• Compound Name: 7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
• PubChem CID: 59241801
• Molecular Formula: C27H23NO5S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.13
• IUPAC Name: 7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
• SMILES: COc1ccc2c(c1)C1(CCCCC1)c1cc3oc(=O)c(Sc4ccccc4)c(O)c3c(=O)n1-2
• InChI: InChI=1S/C27H23NO5S/c1-32-16-10-11-19-18(14-16)27(12-6-3-7-13-27)21-15-20-22(25(30)28(19)21)23(29)24(26(31)33-20)34-17-8-4-2-5-9-17/h2,4-5,8-11,14-15,29H,3,6-7,12-13H2,1H3
• InChIKey: WKBQLQCBPIYXPT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (CID 59241801) is 7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.

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

The canonical SMILES for 7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is COc1ccc2c(c1)C1(CCCCC1)c1cc3oc(=O)c(Sc4ccccc4)c(O)c3c(=O)n1-2.

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

The InChIKey is WKBQLQCBPIYXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-32-16-10-11-19-18(14-16)27(12-6-3-7-13-27)21-15-20-22(25(30)28(19)21)23(29)24(26(31)33-20)34-17-8-4-2-5-9-17/h2,4-5,8-11,14-15,29H,3,6-7,12-13H2,1H3.

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

7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione has a molecular weight of 473.55 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-14-methoxy-6-phenylsulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is sourced from PubChem (CID 59241801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).