2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate

C43H37N2O9S2- — CID 137444266

IUPAC2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccc(S(=O)(=O)O)cc3)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)c(S(=O)[O-])c1
InChIInChI=1S/C43H38N2O9S2/c1-42(2,3)23-43(4,5)25-15-20-31(33(21-25)55(49)50)54-32-22-30(44-26-16-18-27(19-17-26)56(51,52)53)35-36-34(28-13-9-10-14-29(28)40(35)47)37(41(48)45-38(32)36)39(46)24-11-7-6-8-12-24/h6-22,44H,23H2,1-5H3,(H,45,48)(H,49,50)(H,51,52,53)/p-1
InChIKeyOPTQYYVUMJASTI-UHFFFAOYSA-M
MW789.91 g/mol
LogP8.70
Rot. Bonds10

About 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate

2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate (PubChem CID 137444266) has the molecular formula C43H37N2O9S2- and a molecular weight of 789.91 g/mol. Its IUPAC name is 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate.

Molecular Properties

Compound Name2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
PubChem CID137444266
Molecular FormulaC43H37N2O9S2-
Molecular Weight789.91 g/mol
Exact Mass789.19
IUPAC Name2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccc(S(=O)(=O)O)cc3)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)c(S(=O)[O-])c1
InChIInChI=1S/C43H38N2O9S2/c1-42(2,3)23-43(4,5)25-15-20-31(33(21-25)55(49)50)54-32-22-30(44-26-16-18-27(19-17-26)56(51,52)53)35-36-34(28-13-9-10-14-29(28)40(35)47)37(41(48)45-38(32)36)39(46)24-11-7-6-8-12-24/h6-22,44H,23H2,1-5H3,(H,45,48)(H,49,50)(H,51,52,53)/p-1
InChIKeyOPTQYYVUMJASTI-UHFFFAOYSA-M
XLogP8.70
TPSA182.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.91
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
The IUPAC name of 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate (CID 137444266) is 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate.
What is the SMILES notation for 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
The canonical SMILES for 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate is CC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccc(S(=O)(=O)O)cc3)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)c(S(=O)[O-])c1.
What is the InChIKey of 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
The InChIKey is OPTQYYVUMJASTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H38N2O9S2/c1-42(2,3)23-43(4,5)25-15-20-31(33(21-25)55(49)50)54-32-22-30(44-26-16-18-27(19-17-26)56(51,52)53)35-36-34(28-13-9-10-14-29(28)40(35)47)37(41(48)45-38(32)36)39(46)24-11-7-6-8-12-24/h6-22,44H,23H2,1-5H3,(H,45,48)(H,49,50)(H,51,52,53)/p-1.
What are the key properties of 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate?
2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate has a molecular weight of 789.91 g/mol, XLogP of 8.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate is sourced from PubChem (CID 137444266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).