[(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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate

C43H57ClN4O8S2 — CID 118477127

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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate

[(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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate (PubChem CID 118477127) has the molecular formula C43H57ClN4O8S2 and a molecular weight of 857.54 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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate.

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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate
• PubChem CID: 118477127
• Molecular Formula: C43H57ClN4O8S2
• Molecular Weight: 857.54 g/mol
• Exact Mass: 856.33
• 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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate
• SMILES: C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSc2ccccn2)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
• InChI: InChI=1S/C43H57ClN4O8S2/c1-25-14-13-15-27(3)43(53)24-32(54-40(52)46-43)28(4)38-42(8,56-38)33(23-36(50)48(10)31-22-30(20-25)21-26(2)37(31)44)55-39(51)29(5)47(9)35(49)17-18-41(6,7)58-57-34-16-11-12-19-45-34/h11-16,19,21-22,27-29,32-33,38,53H,17-18,20,23-24H2,1-10H3,(H,46,52)/b15-13+,25-14+
• InChIKey: VUGYJKXAOAPOGZ-FLASKDLSSA-N
• XLogP: 7.83
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.54
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate?

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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate (CID 118477127) 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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate.

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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate?

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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate is C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSc2ccccn2)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.

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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate?

The InChIKey is VUGYJKXAOAPOGZ-FLASKDLSSA-N. The full InChI is InChI=1S/C43H57ClN4O8S2/c1-25-14-13-15-27(3)43(53)24-32(54-40(52)46-43)28(4)38-42(8,56-38)33(23-36(50)48(10)31-22-30(20-25)21-26(2)37(31)44)55-39(51)29(5)47(9)35(49)17-18-41(6,7)58-57-34-16-11-12-19-45-34/h11-16,19,21-22,27-29,32-33,38,53H,17-18,20,23-24H2,1-10H3,(H,46,52)/b15-13+,25-14+.

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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate?

[(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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate has a molecular weight of 857.54 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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] 2-[methyl-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 118477127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).