[(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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C47H65ClN4O12S2 — CID 118912600

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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]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] 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 118912600) has the molecular formula C47H65ClN4O12S2 and a molecular weight of 977.64 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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]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] 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 118912600
• Molecular Formula: C47H65ClN4O12S2
• Molecular Weight: 977.64 g/mol
• Exact Mass: 976.37
• 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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)CCOCCOCCOCCOCCNC(=O)CCSSc2ccccn2)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
• InChI: InChI=1S/C47H65ClN4O12S2/c1-31-10-9-11-33(3)47(57)30-37(62-45(56)51-47)34(4)44-46(5,64-44)38(29-41(54)52(6)36-28-35(26-31)27-32(2)43(36)48)63-42(55)13-17-58-19-21-60-23-24-61-22-20-59-18-16-49-39(53)14-25-65-66-40-12-7-8-15-50-40/h7-12,15,27-28,33-34,37-38,44,57H,13-14,16-26,29-30H2,1-6H3,(H,49,53)(H,51,56)/b11-9+,31-10+
• InChIKey: GOLGHDSPMKYRAL-QHZXQNJTSA-N
• XLogP: 6.39
• TPSA: 196.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]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] 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 118912600) 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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]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] 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]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] 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)CCOCCOCCOCCOCCNC(=O)CCSSc2ccccn2)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] 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is GOLGHDSPMKYRAL-QHZXQNJTSA-N. The full InChI is InChI=1S/C47H65ClN4O12S2/c1-31-10-9-11-33(3)47(57)30-37(62-45(56)51-47)34(4)44-46(5,64-44)38(29-41(54)52(6)36-28-35(26-31)27-32(2)43(36)48)63-42(55)13-17-58-19-21-60-23-24-61-22-20-59-18-16-49-39(53)14-25-65-66-40-12-7-8-15-50-40/h7-12,15,27-28,33-34,37-38,44,57H,13-14,16-26,29-30H2,1-6H3,(H,49,53)(H,51,56)/b11-9+,31-10+.

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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]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] 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 977.64 g/mol, XLogP of 6.39, 21 rotatable bonds, 3 hydrogen bond donors, and 15 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-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 118912600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).