(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

C67H98N4O19S — CID 11332341

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (PubChem CID 11332341) has the molecular formula C67H98N4O19S and a molecular weight of 1295.60 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
• PubChem CID: 11332341
• Molecular Formula: C67H98N4O19S
• Molecular Weight: 1295.60 g/mol
• Exact Mass: 1294.65
• IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
• SMILES: C/C(=C\C=C\C=C\CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C\C(OS(=O)(=O)O)C(C)C(=O)C(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1)C(=O)O
• InChI: InChI=1S/C67H98N4O19S/c1-47(28-18-14-10-9-11-15-19-29-48(2)66(85)86)63(82)49(3)60(80)38-20-16-12-7-5-6-8-13-17-21-39-62(90-91(87,88)89)50(4)64(83)61(81)46-57(78)35-26-34-55(76)45-58(79)44-54(75)33-25-32-52(73)42-51(72)30-24-31-53(74)43-56(77)36-27-41-70-67(68)71-65(84)59-37-22-23-40-69-59/h5-9,11-13,15-26,28-30,33,35,37-40,47,49-58,60-63,72-82H,10,14,27,31-32,34,36,41-46H2,1-4H3,(H,85,86)(H,87,88,89)(H3,68,70,71,84)/b7-5+,8-6+,11-9+,16-12+,17-13+,19-15+,28-18+,30-24+,33-25+,35-26+,38-20+,39-21-,48-29+
• InChIKey: UGRUAVWMWSQHLN-YBXMWPNWSA-N
• XLogP: 5.15
• TPSA: 420.87 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1295.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (CID 11332341) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.

What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is C/C(=C\C=C\C=C\CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C\C(OS(=O)(=O)O)C(C)C(=O)C(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1)C(=O)O.

What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

The InChIKey is UGRUAVWMWSQHLN-YBXMWPNWSA-N. The full InChI is InChI=1S/C67H98N4O19S/c1-47(28-18-14-10-9-11-15-19-29-48(2)66(85)86)63(82)49(3)60(80)38-20-16-12-7-5-6-8-13-17-21-39-62(90-91(87,88)89)50(4)64(83)61(81)46-57(78)35-26-34-55(76)45-58(79)44-54(75)33-25-32-52(73)42-51(72)30-24-31-53(74)43-56(77)36-27-41-70-67(68)71-65(84)59-37-22-23-40-69-59/h5-9,11-13,15-26,28-30,33,35,37-40,47,49-58,60-63,72-82H,10,14,27,31-32,34,36,41-46H2,1-4H3,(H,85,86)(H,87,88,89)(H3,68,70,71,84)/b7-5+,8-6+,11-9+,16-12+,17-13+,19-15+,28-18+,30-24+,33-25+,35-26+,38-20+,39-21-,48-29+.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid has a molecular weight of 1295.60 g/mol, XLogP of 5.15, 46 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is sourced from PubChem (CID 11332341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).