(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride

C77H91ClF3N3O12 — CID 159160936

About (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride

(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride (PubChem CID 159160936) has the molecular formula C77H91ClF3N3O12 and a molecular weight of 1343.03 g/mol. Its IUPAC name is (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride.

Molecular Properties

• Compound Name: (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride
• PubChem CID: 159160936
• Molecular Formula: C77H91ClF3N3O12
• Molecular Weight: 1343.03 g/mol
• Exact Mass: 1341.62
• IUPAC Name: (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride
• SMILES: COc1ccnc(C(=O)N[C@H]2CCO[C@H](CCc3ccccc3)[C@@H](Cc3ccc(F)cc3)[C@H](C)OC2=O)c1O.C[C@@H]1OC(=O)[C@@H](C)CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.C[C@@H]1OC(=O)[C@@H]([NH3+])CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.[Cl-]
• InChI: InChI=1S/C30H33FN2O6.C24H29FO3.C23H28FNO3.ClH/c1-19-23(18-21-8-11-22(31)12-9-21)25(13-10-20-6-4-3-5-7-20)38-17-15-24(30(36)39-19)33-29(35)27-28(34)26(37-2)14-16-32-27;1-17-14-15-27-23(13-10-19-6-4-3-5-7-19)22(18(2)28-24(17)26)16-20-8-11-21(25)12-9-20;1-16-20(15-18-7-10-19(24)11-8-18)22(12-9-17-5-3-2-4-6-17)27-14-13-21(25)23(26)28-16;/h3-9,11-12,14,16,19,23-25,34H,10,13,15,17-18H2,1-2H3,(H,33,35);3-9,11-12,17-18,22-23H,10,13-16H2,1-2H3;2-8,10-11,16,20-22H,9,12-15,25H2,1H3;1H/t19-,23-,24-,25+;17-,18-,22-,23+;16-,20-,21-,22+;/m000./s1
• InChIKey: ZRJODWXIZNNVDY-ZCCOEVOASA-N
• XLogP: 9.17
• TPSA: 205.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.03
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride?

The IUPAC name of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride (CID 159160936) is (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride.

What is the SMILES notation for (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride?

The canonical SMILES for (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride is COc1ccnc(C(=O)N[C@H]2CCO[C@H](CCc3ccccc3)[C@@H](Cc3ccc(F)cc3)[C@H](C)OC2=O)c1O.C[C@@H]1OC(=O)[C@@H](C)CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.C[C@@H]1OC(=O)[C@@H]([NH3+])CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.[Cl-].

What is the InChIKey of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride?

The InChIKey is ZRJODWXIZNNVDY-ZCCOEVOASA-N. The full InChI is InChI=1S/C30H33FN2O6.C24H29FO3.C23H28FNO3.ClH/c1-19-23(18-21-8-11-22(31)12-9-21)25(13-10-20-6-4-3-5-7-20)38-17-15-24(30(36)39-19)33-29(35)27-28(34)26(37-2)14-16-32-27;1-17-14-15-27-23(13-10-19-6-4-3-5-7-19)22(18(2)28-24(17)26)16-20-8-11-21(25)12-9-20;1-16-20(15-18-7-10-19(24)11-8-18)22(12-9-17-5-3-2-4-6-17)27-14-13-21(25)23(26)28-16;/h3-9,11-12,14,16,19,23-25,34H,10,13,15,17-18H2,1-2H3,(H,33,35);3-9,11-12,17-18,22-23H,10,13-16H2,1-2H3;2-8,10-11,16,20-22H,9,12-15,25H2,1H3;1H/t19-,23-,24-,25+;17-,18-,22-,23+;16-,20-,21-,22+;/m000./s1.

What are the key properties of (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride?

(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride has a molecular weight of 1343.03 g/mol, XLogP of 9.17, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium;N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;chloride is sourced from PubChem (CID 159160936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).