[(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate

C36H51ClN4O10 — CID 90167311

About [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate

[(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate (PubChem CID 90167311) has the molecular formula C36H51ClN4O10 and a molecular weight of 735.27 g/mol. Its IUPAC name is [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate
• PubChem CID: 90167311
• Molecular Formula: C36H51ClN4O10
• Molecular Weight: 735.27 g/mol
• Exact Mass: 734.33
• IUPAC Name: [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate
• SMILES: CNC(C)C(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C
• InChI: InChI=1S/C36H51ClN4O10/c1-19-12-11-13-27(48-10)36(46)18-26(49-34(45)39-36)20(2)31-35(5,51-31)28(50-33(44)22(4)40(7)32(43)21(3)38-6)17-29(42)41(8)24-15-23(14-19)16-25(47-9)30(24)37/h11-13,15-16,20-22,26-28,31,38,46H,14,17-18H2,1-10H3,(H,39,45)/b13-11+,19-12+
• InChIKey: NDKGKZOUUSXBRP-SZFRVYISSA-N
• XLogP: 3.12
• TPSA: 168.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.27
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate?

The IUPAC name of [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate (CID 90167311) is [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate.

What is the SMILES notation for [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate?

The canonical SMILES for [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate is CNC(C)C(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C.

What is the InChIKey of [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate?

The InChIKey is NDKGKZOUUSXBRP-SZFRVYISSA-N. The full InChI is InChI=1S/C36H51ClN4O10/c1-19-12-11-13-27(48-10)36(46)18-26(49-34(45)39-36)20(2)31-35(5,51-31)28(50-33(44)22(4)40(7)32(43)21(3)38-6)17-29(42)41(8)24-15-23(14-19)16-25(47-9)30(24)37/h11-13,15-16,20-22,26-28,31,38,46H,14,17-18H2,1-10H3,(H,39,45)/b13-11+,19-12+.

What are the key properties of [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate?

[(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate has a molecular weight of 735.27 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-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] 2-[methyl-[2-(methylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 90167311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).