[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate

C70H104N4O18S — CID 59980915

IUPAC[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate
SMILESCC(=O)/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/CC(OS(=O)(=O)O)C(C)C(=O)CC(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
InChIInChI=1S/C70H104N4O18S/c1-50(54(5)75)30-20-16-12-11-13-17-21-31-51(2)68(87)53(4)65(85)40-22-18-14-9-7-6-8-10-15-19-23-41-67(92-93(89,90)91)52(3)66(86)49-63(84)48-60(81)37-28-36-59(80)47-62(83)46-58(79)35-27-34-56(77)44-55(76)32-26-33-57(78)45-61(82)38-29-43-73-70(71)74-69(88)64-39-24-25-42-72-64/h6-12,14-16,18-28,30-32,35,37,39-40,42,51-53,55-63,65,67-68,76-85,87H,13,17,29,33-34,36,38,41,43-49H2,1-5H3,(H,89,90,91)(H3,71,73,74,88)/b8-6+,9-7+,12-11+,15-10+,18-14+,20-16+,23-19+,31-21+,32-26+,35-27+,37-28+,40-22+,50-30+
InChIKeyDXBMTSVACRWZBH-KHYOPWIPSA-N
MW1321.68 g/mol
LogP6.43
Rot. Bonds48

About [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate

[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate (PubChem CID 59980915) has the molecular formula C70H104N4O18S and a molecular weight of 1321.68 g/mol. Its IUPAC name is [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate
PubChem CID59980915
Molecular FormulaC70H104N4O18S
Molecular Weight1321.68 g/mol
Exact Mass1320.71
IUPAC Name[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate
SMILESCC(=O)/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/CC(OS(=O)(=O)O)C(C)C(=O)CC(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
InChIInChI=1S/C70H104N4O18S/c1-50(54(5)75)30-20-16-12-11-13-17-21-31-51(2)68(87)53(4)65(85)40-22-18-14-9-7-6-8-10-15-19-23-41-67(92-93(89,90)91)52(3)66(86)49-63(84)48-60(81)37-28-36-59(80)47-62(83)46-58(79)35-27-34-56(77)44-55(76)32-26-33-57(78)45-61(82)38-29-43-73-70(71)74-69(88)64-39-24-25-42-72-64/h6-12,14-16,18-28,30-32,35,37,39-40,42,51-53,55-63,65,67-68,76-85,87H,13,17,29,33-34,36,38,41,43-49H2,1-5H3,(H,89,90,91)(H3,71,73,74,88)/b8-6+,9-7+,12-11+,15-10+,18-14+,20-16+,23-19+,31-21+,32-26+,35-27+,37-28+,40-22+,50-30+
InChIKeyDXBMTSVACRWZBH-KHYOPWIPSA-N
XLogP6.43
TPSA400.64 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.68
LogP ≤ 56.43
H-Bond Donors ≤ 514
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 [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate?
The IUPAC name of [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate (CID 59980915) is [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate.
What is the SMILES notation for [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate?
The canonical SMILES for [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate is CC(=O)/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/CC(OS(=O)(=O)O)C(C)C(=O)CC(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.
What is the InChIKey of [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate?
The InChIKey is DXBMTSVACRWZBH-KHYOPWIPSA-N. The full InChI is InChI=1S/C70H104N4O18S/c1-50(54(5)75)30-20-16-12-11-13-17-21-31-51(2)68(87)53(4)65(85)40-22-18-14-9-7-6-8-10-15-19-23-41-67(92-93(89,90)91)52(3)66(86)49-63(84)48-60(81)37-28-36-59(80)47-62(83)46-58(79)35-27-34-56(77)44-55(76)32-26-33-57(78)45-61(82)38-29-43-73-70(71)74-69(88)64-39-24-25-42-72-64/h6-12,14-16,18-28,30-32,35,37,39-40,42,51-53,55-63,65,67-68,76-85,87H,13,17,29,33-34,36,38,41,43-49H2,1-5H3,(H,89,90,91)(H3,71,73,74,88)/b8-6+,9-7+,12-11+,15-10+,18-14+,20-16+,23-19+,31-21+,32-26+,35-27+,37-28+,40-22+,50-30+.
What are the key properties of [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate?
[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate has a molecular weight of 1321.68 g/mol, XLogP of 6.43, 48 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-(pyridine-2-carbonylamino)methylidene]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate is sourced from PubChem (CID 59980915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).