[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate

C32H41ClN2O8 — CID 118258187

About [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate

[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate (PubChem CID 118258187) has the molecular formula C32H41ClN2O8 and a molecular weight of 617.14 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate
• PubChem CID: 118258187
• Molecular Formula: C32H41ClN2O8
• Molecular Weight: 617.14 g/mol
• Exact Mass: 616.26
• IUPAC Name: [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate
• SMILES: CC(=O)CC(=O)OC1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C
• InChI: InChI=1S/C32H41ClN2O8/c1-17-9-8-10-19(3)32(40)16-24(41-30(39)34-32)21(5)29-31(6,43-29)25(42-27(38)13-20(4)36)15-26(37)35(7)23-14-22(11-17)12-18(2)28(23)33/h8-10,12,14,19,21,24-25,29,40H,11,13,15-16H2,1-7H3,(H,34,39)/b10-8+,17-9+
• InChIKey: DPSMXPYXZIMAMX-CCLXQDPASA-N
• XLogP: 4.57
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.14
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate?

The IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate (CID 118258187) is [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate?

The canonical SMILES for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate is CC(=O)CC(=O)OC1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.

What is the InChIKey of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate?

The InChIKey is DPSMXPYXZIMAMX-CCLXQDPASA-N. The full InChI is InChI=1S/C32H41ClN2O8/c1-17-9-8-10-19(3)32(40)16-24(41-30(39)34-32)21(5)29-31(6,43-29)25(42-27(38)13-20(4)36)15-26(37)35(7)23-14-22(11-17)12-18(2)28(23)33/h8-10,12,14,19,21,24-25,29,40H,11,13,15-16H2,1-7H3,(H,34,39)/b10-8+,17-9+.

What are the key properties of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate?

[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate has a molecular weight of 617.14 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-oxobutanoate is sourced from PubChem (CID 118258187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).