4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid

C29H24N2O7S — CID 126639829

About 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid

4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid (PubChem CID 126639829) has the molecular formula C29H24N2O7S and a molecular weight of 544.59 g/mol. Its IUPAC name is 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid
• PubChem CID: 126639829
• Molecular Formula: C29H24N2O7S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.13
• IUPAC Name: 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid
• SMILES: CCc1c2c(nc3ccc(OSc4ccc(C(=O)O)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
• InChI: InChI=1S/C29H24N2O7S/c1-3-18-19-11-16(38-39-17-8-5-15(6-9-17)27(33)34)7-10-23(19)30-25-20(18)13-31-24(25)12-22-21(26(31)32)14-37-28(35)29(22,36)4-2/h5-12,36H,3-4,13-14H2,1-2H3,(H,33,34)
• InChIKey: FOIFEAQRYQGBAZ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 127.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid?

The IUPAC name of 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid (CID 126639829) is 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid.

What is the SMILES notation for 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid?

The canonical SMILES for 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid is CCc1c2c(nc3ccc(OSc4ccc(C(=O)O)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.

What is the InChIKey of 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid?

The InChIKey is FOIFEAQRYQGBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O7S/c1-3-18-19-11-16(38-39-17-8-5-15(6-9-17)27(33)34)7-10-23(19)30-25-20(18)13-31-24(25)12-22-21(26(31)32)14-37-28(35)29(22,36)4-2/h5-12,36H,3-4,13-14H2,1-2H3,(H,33,34).

What are the key properties of 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid?

4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid has a molecular weight of 544.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid is sourced from PubChem (CID 126639829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).