[(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate

C40H54ClF3N4O11 — CID 131999131

About [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate

[(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate (PubChem CID 131999131) has the molecular formula C40H54ClF3N4O11 and a molecular weight of 859.34 g/mol. Its IUPAC name is [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate
• PubChem CID: 131999131
• Molecular Formula: C40H54ClF3N4O11
• Molecular Weight: 859.34 g/mol
• Exact Mass: 858.34
• IUPAC Name: [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCCCCNC(=O)C(F)(F)F)[C@]1(C)OC1[C@@H](C)C1C[C@@](O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C40H54ClF3N4O11/c1-22-13-12-14-29(56-8)39(54)21-28(57-37(53)46-39)23(2)34-38(4,59-34)30(20-32(50)48(6)26-18-25(17-22)19-27(55-7)33(26)41)58-35(51)24(3)47(5)31(49)15-10-9-11-16-45-36(52)40(42,43)44/h12-14,18-19,23-24,28-30,34,54H,9-11,15-17,20-21H2,1-8H3,(H,45,52)(H,46,53)/b14-12+,22-13+/t23-,24-,28?,29?,30?,34?,38-,39-/m0/s1
• InChIKey: HHHDFMIBMNWAPC-YBWUJSPISA-N
• XLogP: 4.75
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.34
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate?

The IUPAC name of [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate (CID 131999131) is [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate.

What is the SMILES notation for [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate?

The canonical SMILES for [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCCCCNC(=O)C(F)(F)F)[C@]1(C)OC1[C@@H](C)C1C[C@@](O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate?

The InChIKey is HHHDFMIBMNWAPC-YBWUJSPISA-N. The full InChI is InChI=1S/C40H54ClF3N4O11/c1-22-13-12-14-29(56-8)39(54)21-28(57-37(53)46-39)23(2)34-38(4,59-34)30(20-32(50)48(6)26-18-25(17-22)19-27(55-7)33(26)41)58-35(51)24(3)47(5)31(49)15-10-9-11-16-45-36(52)40(42,43)44/h12-14,18-19,23-24,28-30,34,54H,9-11,15-17,20-21H2,1-8H3,(H,45,52)(H,46,53)/b14-12+,22-13+/t23-,24-,28?,29?,30?,34?,38-,39-/m0/s1.

What are the key properties of [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate?

[(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate has a molecular weight of 859.34 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,16E,18E,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-[methyl-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 131999131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).