(1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

C30H38N2O6S — CID 124772808

About (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

(1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (PubChem CID 124772808) has the molecular formula C30H38N2O6S and a molecular weight of 554.71 g/mol. Its IUPAC name is (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
• PubChem CID: 124772808
• Molecular Formula: C30H38N2O6S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.25
• IUPAC Name: (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
• SMILES: CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2ccc(S(N)(=O)=O)cc2)C(=O)[C@@H]13
• InChI: InChI=1S/C30H38N2O6S/c1-16(2)20-15-30-13-10-21-28(3,11-5-12-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)32(25(23)33)17-6-8-18(9-7-17)39(31,37)38/h6-9,15-16,19,21-24H,5,10-14H2,1-4H3,(H,35,36)(H2,31,37,38)/t19-,21+,22+,23+,24-,28+,29-,30+/m1/s1
• InChIKey: HXKZTHFOFMXRSX-ZMGWACISSA-N
• XLogP: 4.35
• TPSA: 134.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The IUPAC name of (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (CID 124772808) is (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

What is the SMILES notation for (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The canonical SMILES for (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2ccc(S(N)(=O)=O)cc2)C(=O)[C@@H]13.

What is the InChIKey of (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The InChIKey is HXKZTHFOFMXRSX-ZMGWACISSA-N. The full InChI is InChI=1S/C30H38N2O6S/c1-16(2)20-15-30-13-10-21-28(3,11-5-12-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)32(25(23)33)17-6-8-18(9-7-17)39(31,37)38/h6-9,15-16,19,21-24H,5,10-14H2,1-4H3,(H,35,36)(H2,31,37,38)/t19-,21+,22+,23+,24-,28+,29-,30+/m1/s1.

What are the key properties of (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

(1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid has a molecular weight of 554.71 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is sourced from PubChem (CID 124772808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).