8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C42H53ClN4O4 — CID 136861152

About 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 136861152) has the molecular formula C42H53ClN4O4 and a molecular weight of 713.36 g/mol. Its IUPAC name is 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 136861152
• Molecular Formula: C42H53ClN4O4
• Molecular Weight: 713.36 g/mol
• Exact Mass: 712.38
• IUPAC Name: 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C)C5=N/C(=C\2)C(C(C)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCCCCCCCCCl)C3=N1
• InChI: InChI=1S/C42H53ClN4O4/c1-8-28-22(2)31-21-34-37(27(7)48)25(5)40(46-34)26(6)39-23(3)29(15-16-36(50)51-18-14-12-10-9-11-13-17-43)41(47-39)30-19-35(49)38-24(4)32(45-42(30)38)20-33(28)44-31/h20-21,23,27,29,47-49H,8-19H2,1-7H3/b33-20-,34-21-,39-26-,41-30-/t23-,27?,29-/m0/s1
• InChIKey: MYSNYUMGHXXRRL-MJOLMXJCSA-N
• XLogP: 9.33
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.36
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 136861152) is 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C)C5=N/C(=C\2)C(C(C)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCCCCCCCCCl)C3=N1.

What is the InChIKey of 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is MYSNYUMGHXXRRL-MJOLMXJCSA-N. The full InChI is InChI=1S/C42H53ClN4O4/c1-8-28-22(2)31-21-34-37(27(7)48)25(5)40(46-34)26(6)39-23(3)29(15-16-36(50)51-18-14-12-10-9-11-13-17-43)41(47-39)30-19-35(49)38-24(4)32(45-42(30)38)20-33(28)44-31/h20-21,23,27,29,47-49H,8-19H2,1-7H3/b33-20-,34-21-,39-26-,41-30-/t23-,27?,29-/m0/s1.

What are the key properties of 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 713.36 g/mol, XLogP of 9.33, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chlorooctyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 136861152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).