(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate

C36H48ClN3O10 — CID 162899120

About (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate

(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate (PubChem CID 162899120) has the molecular formula C36H48ClN3O10 and a molecular weight of 718.24 g/mol. Its IUPAC name is (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate.

Molecular Properties

• Compound Name: (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate
• PubChem CID: 162899120
• Molecular Formula: C36H48ClN3O10
• Molecular Weight: 718.24 g/mol
• Exact Mass: 717.30
• IUPAC Name: (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)NC(=O)CC(OC(=O)C(C)NC(=O)C1C(C)C1C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C36H48ClN3O10/c1-17-10-9-11-26(47-8)36(45)16-25(48-34(44)40-36)20(4)31-35(6,50-31)27(49-33(43)21(5)38-32(42)29-18(2)19(29)3)15-28(41)39-23-13-22(12-17)14-24(46-7)30(23)37/h9-11,13-14,18-21,25-27,29,31,45H,12,15-16H2,1-8H3,(H,38,42)(H,39,41)(H,40,44)
• InChIKey: YERZOMZYSUWLIA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 174.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.24
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate?

The IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate (CID 162899120) is (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate.

What is the SMILES notation for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate?

The canonical SMILES for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate is COc1cc2cc(c1Cl)NC(=O)CC(OC(=O)C(C)NC(=O)C1C(C)C1C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.

What is the InChIKey of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate?

The InChIKey is YERZOMZYSUWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48ClN3O10/c1-17-10-9-11-26(47-8)36(45)16-25(48-34(44)40-36)20(4)31-35(6,50-31)27(49-33(43)21(5)38-32(42)29-18(2)19(29)3)15-28(41)39-23-13-22(12-17)14-24(46-7)30(23)37/h9-11,13-14,18-21,25-27,29,31,45H,12,15-16H2,1-8H3,(H,38,42)(H,39,41)(H,40,44).

What are the key properties of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate?

(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate has a molecular weight of 718.24 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)amino]propanoate is sourced from PubChem (CID 162899120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).