1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one

C54H54Cl2N4O6 — CID 136704341

About 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one

1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one (PubChem CID 136704341) has the molecular formula C54H54Cl2N4O6 and a molecular weight of 925.95 g/mol. Its IUPAC name is 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one
• PubChem CID: 136704341
• Molecular Formula: C54H54Cl2N4O6
• Molecular Weight: 925.95 g/mol
• Exact Mass: 924.34
• IUPAC Name: 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one
• SMILES: CC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(/N=N/c3ccc(Cl)cc3)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)Cc1cc(/N=N/c3ccc(Cl)cc3)cc(c1O)C2
• InChI: InChI=1S/C54H54Cl2N4O6/c1-31(61)29-65-51-37-17-33-25-47(59-57-45-13-9-43(55)10-14-45)27-35(49(33)63)19-39-23-42(54(6,7)8)24-40(52(39)66-30-32(2)62)20-36-28-48(60-58-46-15-11-44(56)12-16-46)26-34(50(36)64)18-38(51)22-41(21-37)53(3,4)5/h9-16,21-28,63-64H,17-20,29-30H2,1-8H3/b59-57+,60-58+
• InChIKey: VSVQXCPOXINXNO-YGZNCWGHSA-N
• XLogP: 14.44
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.95
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one?

The IUPAC name of 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one (CID 136704341) is 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one.

What is the SMILES notation for 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one?

The canonical SMILES for 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one is CC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(/N=N/c3ccc(Cl)cc3)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)Cc1cc(/N=N/c3ccc(Cl)cc3)cc(c1O)C2.

What is the InChIKey of 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one?

The InChIKey is VSVQXCPOXINXNO-YGZNCWGHSA-N. The full InChI is InChI=1S/C54H54Cl2N4O6/c1-31(61)29-65-51-37-17-33-25-47(59-57-45-13-9-43(55)10-14-45)27-35(49(33)63)19-39-23-42(54(6,7)8)24-40(52(39)66-30-32(2)62)20-36-28-48(60-58-46-15-11-44(56)12-16-46)26-34(50(36)64)18-38(51)22-41(21-37)53(3,4)5/h9-16,21-28,63-64H,17-20,29-30H2,1-8H3/b59-57+,60-58+.

What are the key properties of 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one?

1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one has a molecular weight of 925.95 g/mol, XLogP of 14.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[11,23-ditert-butyl-5,17-bis[(4-chlorophenyl)diazenyl]-26,28-dihydroxy-27-(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-one is sourced from PubChem (CID 136704341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).