58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

C69H102N4O19S — CID 72612985

IUPAC58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C69H102N4O19S/c1-49(29-19-15-11-10-12-16-20-30-50(2)68(87)88)66(85)52(4)63(83)39-21-17-13-8-6-5-7-9-14-18-22-40-65(92-93(89,90)91)51(3)64(84)48-61(82)47-58(79)36-27-35-57(78)46-60(81)45-56(77)34-26-33-54(75)43-53(74)31-25-32-55(76)44-59(80)37-28-42-72-69(70)73-67(86)62-38-23-24-41-71-62/h5-10,12-14,16-27,29-31,34,36,38-39,41,49,51-61,63,65-66,74-83,85H,11,15,28,32-33,35,37,40,42-48H2,1-4H3,(H,87,88)(H,89,90,91)(H3,70,72,73,86)
InChIKeyMEBITJUIUSBAKH-UHFFFAOYSA-N
MW1323.65 g/mol
LogP5.93
Rot. Bonds48

About 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (PubChem CID 72612985) has the molecular formula C69H102N4O19S and a molecular weight of 1323.65 g/mol. Its IUPAC name is 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid.

Molecular Properties

Compound Name58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
PubChem CID72612985
Molecular FormulaC69H102N4O19S
Molecular Weight1323.65 g/mol
Exact Mass1322.69
IUPAC Name58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C69H102N4O19S/c1-49(29-19-15-11-10-12-16-20-30-50(2)68(87)88)66(85)52(4)63(83)39-21-17-13-8-6-5-7-9-14-18-22-40-65(92-93(89,90)91)51(3)64(84)48-61(82)47-58(79)36-27-35-57(78)46-60(81)45-56(77)34-26-33-54(75)43-53(74)31-25-32-55(76)44-59(80)37-28-42-72-69(70)73-67(86)62-38-23-24-41-71-62/h5-10,12-14,16-27,29-31,34,36,38-39,41,49,51-61,63,65-66,74-83,85H,11,15,28,32-33,35,37,40,42-48H2,1-4H3,(H,87,88)(H,89,90,91)(H3,70,72,73,86)
InChIKeyMEBITJUIUSBAKH-UHFFFAOYSA-N
XLogP5.93
TPSA420.87 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.65
LogP ≤ 55.93
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?
The IUPAC name of 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (CID 72612985) is 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid.
What is the SMILES notation for 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?
The canonical SMILES for 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1)C(=O)O.
What is the InChIKey of 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?
The InChIKey is MEBITJUIUSBAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H102N4O19S/c1-49(29-19-15-11-10-12-16-20-30-50(2)68(87)88)66(85)52(4)63(83)39-21-17-13-8-6-5-7-9-14-18-22-40-65(92-93(89,90)91)51(3)64(84)48-61(82)47-58(79)36-27-35-57(78)46-60(81)45-56(77)34-26-33-54(75)43-53(74)31-25-32-55(76)44-59(80)37-28-42-72-69(70)73-67(86)62-38-23-24-41-71-62/h5-10,12-14,16-27,29-31,34,36,38-39,41,49,51-61,63,65-66,74-83,85H,11,15,28,32-33,35,37,40,42-48H2,1-4H3,(H,87,88)(H,89,90,91)(H3,70,72,73,86).
What are the key properties of 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?
58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid has a molecular weight of 1323.65 g/mol, XLogP of 5.93, 48 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 58-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is sourced from PubChem (CID 72612985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).