10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid

C45H42N2O11S3 — CID 159859821

About 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid

10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid (PubChem CID 159859821) has the molecular formula C45H42N2O11S3 and a molecular weight of 883.04 g/mol. Its IUPAC name is 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid
• PubChem CID: 159859821
• Molecular Formula: C45H42N2O11S3
• Molecular Weight: 883.04 g/mol
• Exact Mass: 882.20
• IUPAC Name: 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid
• SMILES: C.CC.CS(=O)(=O)Cc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccccc4)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C30H20N2O3.C12H12O8S3.C2H6.CH4/c1-32-23-17-16-22(31-19-12-6-3-7-13-19)25-26(23)24(20-14-8-9-15-21(20)29(25)34)27(30(32)35)28(33)18-10-4-2-5-11-18;1-21(13,14)7-8-5-10-9(12(6-8)23(18,19)20)3-2-4-11(10)22(15,16)17;1-2;/h2-17,31H,1H3;2-6H,7H2,1H3,(H,15,16,17)(H,18,19,20);1-2H3;1H4
• InChIKey: NQZRNMGPHPWPEF-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 211.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.04
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid?

The IUPAC name of 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid (CID 159859821) is 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid?

The canonical SMILES for 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid is C.CC.CS(=O)(=O)Cc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccccc4)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid?

The InChIKey is NQZRNMGPHPWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O3.C12H12O8S3.C2H6.CH4/c1-32-23-17-16-22(31-19-12-6-3-7-13-19)25-26(23)24(20-14-8-9-15-21(20)29(25)34)27(30(32)35)28(33)18-10-4-2-5-11-18;1-21(13,14)7-8-5-10-9(12(6-8)23(18,19)20)3-2-4-11(10)22(15,16)17;1-2;/h2-17,31H,1H3;2-6H,7H2,1H3,(H,15,16,17)(H,18,19,20);1-2H3;1H4.

What are the key properties of 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid?

10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid has a molecular weight of 883.04 g/mol, XLogP of 8.26, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-anilino-16-benzoyl-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;methane;3-(methylsulfonylmethyl)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 159859821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).