[(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate

C40H48ClF3N4O10 — CID 167219892

About [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate (PubChem CID 167219892) has the molecular formula C40H48ClF3N4O10 and a molecular weight of 837.29 g/mol. Its IUPAC name is [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
• PubChem CID: 167219892
• Molecular Formula: C40H48ClF3N4O10
• Molecular Weight: 837.29 g/mol
• Exact Mass: 836.30
• IUPAC Name: [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)c(C(F)(F)F)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C40H48ClF3N4O10/c1-20-10-9-11-30(55-8)39(53)19-29(56-37(52)46-39)21(2)34-38(4,58-34)31(18-32(49)48(6)27-15-23(14-20)16-28(54-7)33(27)41)57-36(51)22(3)47(5)35(50)24-12-13-26(45)25(17-24)40(42,43)44/h9-13,15-17,21-22,29-31,34,53H,14,18-19,45H2,1-8H3,(H,46,52)/b11-9+,20-10+/t21-,22+,29+,30-,31?,34+,38+,39+/m1/s1
• InChIKey: JZZYZDMZVXYBQE-WPZWCRFLSA-N
• XLogP: 5.43
• TPSA: 182.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.29
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate (CID 167219892) is [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)c(C(F)(F)F)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?

The InChIKey is JZZYZDMZVXYBQE-WPZWCRFLSA-N. The full InChI is InChI=1S/C40H48ClF3N4O10/c1-20-10-9-11-30(55-8)39(53)19-29(56-37(52)46-39)21(2)34-38(4,58-34)31(18-32(49)48(6)27-15-23(14-20)16-28(54-7)33(27)41)57-36(51)22(3)47(5)35(50)24-12-13-26(45)25(17-24)40(42,43)44/h9-13,15-17,21-22,29-31,34,53H,14,18-19,45H2,1-8H3,(H,46,52)/b11-9+,20-10+/t21-,22+,29+,30-,31?,34+,38+,39+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate has a molecular weight of 837.29 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]-methylamino]propanoate is sourced from PubChem (CID 167219892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).