sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate

C53H57BrF3N4NaO8S — CID 162001848

About sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate

sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate (PubChem CID 162001848) has the molecular formula C53H57BrF3N4NaO8S and a molecular weight of 1071.02 g/mol. Its IUPAC name is sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate.

Molecular Properties

• Compound Name: sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate
• PubChem CID: 162001848
• Molecular Formula: C53H57BrF3N4NaO8S
• Molecular Weight: 1071.02 g/mol
• Exact Mass: 1069.30
• IUPAC Name: sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate
• SMILES: CCCCCc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCBr.C[S-].[2H]CF.[Na+]
• InChI: InChI=1S/C26H27FN2O4.C25H24BrFN2O4.CH3F.CH4S.Na/c1-4-6-7-8-15-16-9-14(3)20(27)11-21(16)28-23-17(15)12-29-22(23)10-19-18(24(29)30)13-33-25(31)26(19,32)5-2;1-3-25(32)18-9-21-22-16(11-29(21)23(30)17(18)12-33-24(25)31)14(6-4-5-7-26)15-8-13(2)19(27)10-20(15)28-22;2*1-2;/h9-11,32H,4-8,12-13H2,1-3H3;8-10,32H,3-7,11-12H2,1-2H3;1H3;2H,1H3;/q;;;;+1/p-1/t26-;25-;;;/m00.../s1/i;;1D
• InChIKey: YSHXYMCHVSDLNQ-FRDSPONKSA-M
• XLogP: 6.26
• TPSA: 162.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.02
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate?

The IUPAC name of sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate (CID 162001848) is sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate.

What is the SMILES notation for sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate?

The canonical SMILES for sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate is CCCCCc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCBr.C[S-].[2H]CF.[Na+].

What is the InChIKey of sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate?

The InChIKey is YSHXYMCHVSDLNQ-FRDSPONKSA-M. The full InChI is InChI=1S/C26H27FN2O4.C25H24BrFN2O4.CH3F.CH4S.Na/c1-4-6-7-8-15-16-9-14(3)20(27)11-21(16)28-23-17(15)12-29-22(23)10-19-18(24(29)30)13-33-25(31)26(19,32)5-2;1-3-25(32)18-9-21-22-16(11-29(21)23(30)17(18)12-33-24(25)31)14(6-4-5-7-26)15-8-13(2)19(27)10-20(15)28-22;2*1-2;/h9-11,32H,4-8,12-13H2,1-3H3;8-10,32H,3-7,11-12H2,1-2H3;1H3;2H,1H3;/q;;;;+1/p-1/t26-;25-;;;/m00.../s1/i;;1D;;.

What are the key properties of sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate?

sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate has a molecular weight of 1071.02 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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)-heptaene-14,18-dione;methanethiolate is sourced from PubChem (CID 162001848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).