[(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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate

C36H51ClN4O10 — CID 144710340

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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate (PubChem CID 144710340) has the molecular formula C36H51ClN4O10 and a molecular weight of 735.27 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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate
• PubChem CID: 144710340
• Molecular Formula: C36H51ClN4O10
• Molecular Weight: 735.27 g/mol
• Exact Mass: 734.33
• 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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(COC(=O)[C@H](C)N(C)C(=O)CCN)[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/C36H51ClN4O10/c1-20-10-9-11-28(48-8)36(46)18-27(50-34(45)39-36)21(2)32-35(4,51-32)24(19-49-33(44)22(3)40(5)29(42)12-13-38)17-30(43)41(6)25-15-23(14-20)16-26(47-7)31(25)37/h9-11,15-16,21-22,24,27-28,32,46H,12-14,17-19,38H2,1-8H3,(H,39,45)/b11-9+,20-10+/t21-,22+,24?,27+,28-,32+,35+,36+/m1/s1
• InChIKey: UJWMULGMMCQFIW-RTQGPGQVSA-N
• XLogP: 3.11
• TPSA: 182.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.27
LogP ≤ 5	3.11
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 [(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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate (CID 144710340) 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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(COC(=O)[C@H](C)N(C)C(=O)CCN)[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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate?

The InChIKey is UJWMULGMMCQFIW-RTQGPGQVSA-N. The full InChI is InChI=1S/C36H51ClN4O10/c1-20-10-9-11-28(48-8)36(46)18-27(50-34(45)39-36)21(2)32-35(4,51-32)24(19-49-33(44)22(3)40(5)29(42)12-13-38)17-30(43)41(6)25-15-23(14-20)16-26(47-7)31(25)37/h9-11,15-16,21-22,24,27-28,32,46H,12-14,17-19,38H2,1-8H3,(H,39,45)/b11-9+,20-10+/t21-,22+,24?,27+,28-,32+,35+,36+/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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate has a molecular weight of 735.27 g/mol, XLogP of 3.11, 8 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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate is sourced from PubChem (CID 144710340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).