[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate

C62H101N3O17S — CID 59980946

IUPAC[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate
SMILESC=CCC/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)C(C)(C)C
InChIInChI=1S/C62H101N3O17S/c1-8-9-10-20-27-44(2)59(77)46(4)56(75)35-21-18-16-14-12-11-13-15-17-19-22-36-58(82-83(79,80)81)45(3)57(76)43-55(74)42-52(71)33-25-32-51(70)41-54(73)40-50(69)31-24-30-48(67)38-47(66)28-23-29-49(68)39-53(72)34-26-37-64-61(63)65-60(78)62(5,6)7/h8,11-25,27-28,31,33,35,44-56,58-59,66-75,77H,1,9-10,26,29-30,32,34,36-43H2,2-7H3,(H,79,80,81)(H3,63,64,65,78)/b13-11+,14-12+,17-15+,18-16+,22-19+,27-20+,28-23+,31-24+,33-25+,35-21+
InChIKeyQULCPTKEIWAUPU-UKWOXDNDSA-N
MW1192.56 g/mol
LogP5.31
Rot. Bonds44

About [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate

[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate (PubChem CID 59980946) has the molecular formula C62H101N3O17S and a molecular weight of 1192.56 g/mol. Its IUPAC name is [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate
PubChem CID59980946
Molecular FormulaC62H101N3O17S
Molecular Weight1192.56 g/mol
Exact Mass1191.69
IUPAC Name[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate
SMILESC=CCC/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)C(C)(C)C
InChIInChI=1S/C62H101N3O17S/c1-8-9-10-20-27-44(2)59(77)46(4)56(75)35-21-18-16-14-12-11-13-15-17-19-22-36-58(82-83(79,80)81)45(3)57(76)43-55(74)42-52(71)33-25-32-51(70)41-54(73)40-50(69)31-24-30-48(67)38-47(66)28-23-29-49(68)39-53(72)34-26-37-64-61(63)65-60(78)62(5,6)7/h8,11-25,27-28,31,33,35,44-56,58-59,66-75,77H,1,9-10,26,29-30,32,34,36-43H2,2-7H3,(H,79,80,81)(H3,63,64,65,78)/b13-11+,14-12+,17-15+,18-16+,22-19+,27-20+,28-23+,31-24+,33-25+,35-21+
InChIKeyQULCPTKEIWAUPU-UKWOXDNDSA-N
XLogP5.31
TPSA370.68 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.56
LogP ≤ 55.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

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': 'polyene', 'substructure': 'N/A'}

Analyze [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
The IUPAC name of [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate (CID 59980946) is [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate.
What is the SMILES notation for [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
The canonical SMILES for [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate is C=CCC/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)C(C)(C)C.
What is the InChIKey of [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
The InChIKey is QULCPTKEIWAUPU-UKWOXDNDSA-N. The full InChI is InChI=1S/C62H101N3O17S/c1-8-9-10-20-27-44(2)59(77)46(4)56(75)35-21-18-16-14-12-11-13-15-17-19-22-36-58(82-83(79,80)81)45(3)57(76)43-55(74)42-52(71)33-25-32-51(70)41-54(73)40-50(69)31-24-30-48(67)38-47(66)28-23-29-49(68)39-53(72)34-26-37-64-61(63)65-60(78)62(5,6)7/h8,11-25,27-28,31,33,35,44-56,58-59,66-75,77H,1,9-10,26,29-30,32,34,36-43H2,2-7H3,(H,79,80,81)(H3,63,64,65,78)/b13-11+,14-12+,17-15+,18-16+,22-19+,27-20+,28-23+,31-24+,33-25+,35-21+.
What are the key properties of [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate has a molecular weight of 1192.56 g/mol, XLogP of 5.31, 44 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate is sourced from PubChem (CID 59980946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).