3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid

C39H37N5O6S — CID 177391370

IUPAC3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid
SMILESCCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/O)CSc3ccc([N+](=O)[O-])cc3)/C=C3\N/C(=C4/CC(=O)C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C39H37N5O6S/c1-6-24-18(2)27-16-32-36(34(46)17-51-23-9-7-22(8-10-23)44(49)50)20(4)29(41-32)14-28-19(3)25(11-12-35(47)48)38(42-28)26-13-33(45)37-21(5)30(43-39(26)37)15-31(24)40-27/h7-10,14-16,19,25,42,46H,6,11-13,17H2,1-5H3,(H,47,48)/b27-16-,28-14-,30-15-,36-34-,38-26-/t19-,25-/m0/s1
InChIKeyGVTNATOYAWCRKK-VFZNVBONSA-N
MW703.82 g/mol
LogP7.79
Rot. Bonds8

About 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid

3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid (PubChem CID 177391370) has the molecular formula C39H37N5O6S and a molecular weight of 703.82 g/mol. Its IUPAC name is 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid.

Molecular Properties

Compound Name3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid
PubChem CID177391370
Molecular FormulaC39H37N5O6S
Molecular Weight703.82 g/mol
Exact Mass703.25
IUPAC Name3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid
SMILESCCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/O)CSc3ccc([N+](=O)[O-])cc3)/C=C3\N/C(=C4/CC(=O)C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C39H37N5O6S/c1-6-24-18(2)27-16-32-36(34(46)17-51-23-9-7-22(8-10-23)44(49)50)20(4)29(41-32)14-28-19(3)25(11-12-35(47)48)38(42-28)26-13-33(45)37-21(5)30(43-39(26)37)15-31(24)40-27/h7-10,14-16,19,25,42,46H,6,11-13,17H2,1-5H3,(H,47,48)/b27-16-,28-14-,30-15-,36-34-,38-26-/t19-,25-/m0/s1
InChIKeyGVTNATOYAWCRKK-VFZNVBONSA-N
XLogP7.79
TPSA166.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid with MolForge

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Related Compounds

3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[2-(4-nitrophenyl)sulfanylethyl]-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]propanoic acid
CID 136672635
3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-12,17,21,26-tetramethyl-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]propanoic acid
CID 136672644
methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(4-nitrophenyl)sulfanylmethyl]-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 137251501
3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxy-2-phenylsulfanylethylidene)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid
CID 177550069

Frequently Asked Questions

What is the IUPAC name of 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid?
The IUPAC name of 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid (CID 177391370) is 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid.
What is the SMILES notation for 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid?
The canonical SMILES for 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid is CCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/O)CSc3ccc([N+](=O)[O-])cc3)/C=C3\N/C(=C4/CC(=O)C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)O)[C@@H]3C.
What is the InChIKey of 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid?
The InChIKey is GVTNATOYAWCRKK-VFZNVBONSA-N. The full InChI is InChI=1S/C39H37N5O6S/c1-6-24-18(2)27-16-32-36(34(46)17-51-23-9-7-22(8-10-23)44(49)50)20(4)29(41-32)14-28-19(3)25(11-12-35(47)48)38(42-28)26-13-33(45)37-21(5)30(43-39(26)37)15-31(24)40-27/h7-10,14-16,19,25,42,46H,6,11-13,17H2,1-5H3,(H,47,48)/b27-16-,28-14-,30-15-,36-34-,38-26-/t19-,25-/m0/s1.
What are the key properties of 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid?
3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid has a molecular weight of 703.82 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(16Z,21S,22S)-11-ethyl-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethylidene]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoic acid is sourced from PubChem (CID 177391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).