5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid

C21H23NO9S — CID 88860292

About 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid

5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid (PubChem CID 88860292) has the molecular formula C21H23NO9S and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid.

Molecular Properties

• Compound Name: 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid
• PubChem CID: 88860292
• Molecular Formula: C21H23NO9S
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.11
• IUPAC Name: 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid
• SMILES: CC1(O)C(C(N)=O)=C(O)CC2CCC3Cc4c(S(=O)(=O)O)ccc(O)c4C(O)=C3C(=O)C21
• InChI: InChI=1S/C21H23NO9S/c1-21(28)16-9(7-12(24)17(21)20(22)27)3-2-8-6-10-13(32(29,30)31)5-4-11(23)15(10)18(25)14(8)19(16)26/h4-5,8-9,16,23-25,28H,2-3,6-7H2,1H3,(H2,22,27)(H,29,30,31)
• InChIKey: DFYPFXHWHLGKMM-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 195.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid?

The IUPAC name of 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid (CID 88860292) is 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid.

What is the SMILES notation for 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid?

The canonical SMILES for 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid is CC1(O)C(C(N)=O)=C(O)CC2CCC3Cc4c(S(=O)(=O)O)ccc(O)c4C(O)=C3C(=O)C21.

What is the InChIKey of 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid?

The InChIKey is DFYPFXHWHLGKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO9S/c1-21(28)16-9(7-12(24)17(21)20(22)27)3-2-8-6-10-13(32(29,30)31)5-4-11(23)15(10)18(25)14(8)19(16)26/h4-5,8-9,16,23-25,28H,2-3,6-7H2,1H3,(H2,22,27)(H,29,30,31).

What are the key properties of 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid?

5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid has a molecular weight of 465.48 g/mol, XLogP of 1.13, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid is sourced from PubChem (CID 88860292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).