[(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate

C36H44ClN3O9S2 — CID 57334369

About [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate

[(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate (PubChem CID 57334369) has the molecular formula C36H44ClN3O9S2 and a molecular weight of 762.35 g/mol. Its IUPAC name is [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate
• PubChem CID: 57334369
• Molecular Formula: C36H44ClN3O9S2
• Molecular Weight: 762.35 g/mol
• Exact Mass: 761.22
• IUPAC Name: [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CCSSc1ccccn1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C36H44ClN3O9S2/c1-21-10-9-11-27(46-6)36(44)20-26(47-34(43)39-36)22(2)33-35(3,49-33)28(48-31(42)13-15-50-51-29-12-7-8-14-38-29)19-30(41)40(4)24-17-23(16-21)18-25(45-5)32(24)37/h7-12,14,17-18,22,26-28,33,44H,13,15-16,19-20H2,1-6H3,(H,39,43)/b11-9+,21-10+
• InChIKey: TXGXMGNQUWQMAJ-XVQJQKMBSA-N
• XLogP: 5.89
• TPSA: 149.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.35
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-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-(pyridin-2-yldisulfanyl)propanoate?

The IUPAC name of [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate (CID 57334369) is [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate.

What is the SMILES notation for [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate?

The canonical SMILES for [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CCSSc1ccccn1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate?

The InChIKey is TXGXMGNQUWQMAJ-XVQJQKMBSA-N. The full InChI is InChI=1S/C36H44ClN3O9S2/c1-21-10-9-11-27(46-6)36(44)20-26(47-34(43)39-36)22(2)33-35(3,49-33)28(48-31(42)13-15-50-51-29-12-7-8-14-38-29)19-30(41)40(4)24-17-23(16-21)18-25(45-5)32(24)37/h7-12,14,17-18,22,26-28,33,44H,13,15-16,19-20H2,1-6H3,(H,39,43)/b11-9+,21-10+.

What are the key properties of [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate?

[(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate has a molecular weight of 762.35 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-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] 3-(pyridin-2-yldisulfanyl)propanoate is sourced from PubChem (CID 57334369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).