[(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate

C37H52ClN3O11 — CID 6440582

About [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate

[(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate (PubChem CID 6440582) has the molecular formula C37H52ClN3O11 and a molecular weight of 750.29 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate
• PubChem CID: 6440582
• Molecular Formula: C37H52ClN3O11
• Molecular Weight: 750.29 g/mol
• Exact Mass: 749.33
• IUPAC Name: [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C)N(C)C(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2O
• InChI: InChI=1S/C37H52ClN3O11/c1-19(2)34(45)40(7)21(4)14-30(43)51-28-17-29(42)41(8)24-15-23(16-25(48-9)31(24)38)32(44)20(3)12-11-13-27(49-10)37(47)18-26(50-35(46)39-37)22(5)33-36(28,6)52-33/h11-13,15-16,19,21-22,26-28,32-33,44,47H,14,17-18H2,1-10H3,(H,39,46)/b13-11+,20-12+
• InChIKey: YWPAUAPPLXSIDN-SUZRTUOYSA-N
• XLogP: 4.05
• TPSA: 176.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.29
LogP ≤ 5	4.05
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-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate?

The IUPAC name of [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate (CID 6440582) is [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate?

The canonical SMILES for [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C)N(C)C(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2O.

What is the InChIKey of [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate?

The InChIKey is YWPAUAPPLXSIDN-SUZRTUOYSA-N. The full InChI is InChI=1S/C37H52ClN3O11/c1-19(2)34(45)40(7)21(4)14-30(43)51-28-17-29(42)41(8)24-15-23(16-25(48-9)31(24)38)32(44)20(3)12-11-13-27(49-10)37(47)18-26(50-35(46)39-37)22(5)33-36(28,6)52-33/h11-13,15-16,19,21-22,26-28,32-33,44,47H,14,17-18H2,1-10H3,(H,39,46)/b13-11+,20-12+.

What are the key properties of [(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate?

[(16E,18E)-11-chloro-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate has a molecular weight of 750.29 g/mol, XLogP of 4.05, 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-15,21-dihydroxy-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] 3-[methyl(2-methylpropanoyl)amino]butanoate is sourced from PubChem (CID 6440582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).