[(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate

C38H54ClN3O11 — CID 54602849

About [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate

[(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate (PubChem CID 54602849) has the molecular formula C38H54ClN3O11 and a molecular weight of 764.31 g/mol. Its IUPAC name is [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate
• PubChem CID: 54602849
• Molecular Formula: C38H54ClN3O11
• Molecular Weight: 764.31 g/mol
• Exact Mass: 763.34
• IUPAC Name: [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C1(C)OC1C(C)C1CC(OC)(NC(=O)O1)C(OC)/C=C/C=C(C)C2OC
• InChI: InChI=1S/C38H54ClN3O11/c1-20(2)34(44)41(7)23(5)35(45)52-29-18-30(43)42(8)25-16-24(17-26(47-9)31(25)39)32(49-11)21(3)14-13-15-28(48-10)38(50-12)19-27(51-36(46)40-38)22(4)33-37(29,6)53-33/h13-17,20,22-23,27-29,32-33H,18-19H2,1-12H3,(H,40,46)/b15-13+,21-14?
• InChIKey: OOACJPUNOUSFGX-NINMJSGZSA-N
• XLogP: 4.97
• TPSA: 154.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.31
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
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 [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate?

The IUPAC name of [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate (CID 54602849) is [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate.

What is the SMILES notation for [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate?

The canonical SMILES for [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C1(C)OC1C(C)C1CC(OC)(NC(=O)O1)C(OC)/C=C/C=C(C)C2OC.

What is the InChIKey of [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate?

The InChIKey is OOACJPUNOUSFGX-NINMJSGZSA-N. The full InChI is InChI=1S/C38H54ClN3O11/c1-20(2)34(44)41(7)23(5)35(45)52-29-18-30(43)42(8)25-16-24(17-26(47-9)31(25)39)32(49-11)21(3)14-13-15-28(48-10)38(50-12)19-27(51-36(46)40-38)22(4)33-37(29,6)53-33/h13-17,20,22-23,27-29,32-33H,18-19H2,1-12H3,(H,40,46)/b15-13+,21-14?.

What are the key properties of [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate?

[(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate has a molecular weight of 764.31 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(18E)-11-chloro-12,15,20,21-tetramethoxy-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-methylpropanoyl)amino]propanoate is sourced from PubChem (CID 54602849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).