[(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate

C64H104N4O17S — CID 59980914

IUPAC[(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate
SMILESC=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)C(N)C(C)C
InChIInChI=1S/C64H104N4O17S/c1-7-8-9-10-18-21-28-46(4)62(80)48(6)58(78)36-22-19-16-14-12-11-13-15-17-20-23-37-60(85-86(82,83)84)47(5)59(79)44-57(77)43-54(74)34-26-33-53(73)42-56(76)41-52(72)32-25-31-50(70)39-49(69)29-24-30-51(71)40-55(75)35-27-38-67-64(66)68-63(81)61(65)45(2)3/h7-9,11-17,19-26,28-29,32,34,36,45-58,60-62,69-78,80H,1,10,18,27,30-31,33,35,37-44,65H2,2-6H3,(H,82,83,84)(H3,66,67,68,81)/b9-8+,13-11+,14-12+,17-15+,19-16+,23-20+,28-21+,29-24+,32-25+,34-26+,36-22+
InChIKeyVTPTUMALRSLSEK-FYMPVVSTSA-N
MW1233.61 g/mol
LogP4.80
Rot. Bonds47

About [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate

[(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate (PubChem CID 59980914) has the molecular formula C64H104N4O17S and a molecular weight of 1233.61 g/mol. Its IUPAC name is [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate
PubChem CID59980914
Molecular FormulaC64H104N4O17S
Molecular Weight1233.61 g/mol
Exact Mass1232.71
IUPAC Name[(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate
SMILESC=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)C(N)C(C)C
InChIInChI=1S/C64H104N4O17S/c1-7-8-9-10-18-21-28-46(4)62(80)48(6)58(78)36-22-19-16-14-12-11-13-15-17-20-23-37-60(85-86(82,83)84)47(5)59(79)44-57(77)43-54(74)34-26-33-53(73)42-56(76)41-52(72)32-25-31-50(70)39-49(69)29-24-30-51(71)40-55(75)35-27-38-67-64(66)68-63(81)61(65)45(2)3/h7-9,11-17,19-26,28-29,32,34,36,45-58,60-62,69-78,80H,1,10,18,27,30-31,33,35,37-44,65H2,2-6H3,(H,82,83,84)(H3,66,67,68,81)/b9-8+,13-11+,14-12+,17-15+,19-16+,23-20+,28-21+,29-24+,32-25+,34-26+,36-22+
InChIKeyVTPTUMALRSLSEK-FYMPVVSTSA-N
XLogP4.80
TPSA396.70 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.61
LogP ≤ 54.80
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

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 [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate?
The IUPAC name of [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate (CID 59980914) is [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate.
What is the SMILES notation for [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate?
The canonical SMILES for [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate is 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)C(N)C(C)C.
What is the InChIKey of [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate?
The InChIKey is VTPTUMALRSLSEK-FYMPVVSTSA-N. The full InChI is InChI=1S/C64H104N4O17S/c1-7-8-9-10-18-21-28-46(4)62(80)48(6)58(78)36-22-19-16-14-12-11-13-15-17-20-23-37-60(85-86(82,83)84)47(5)59(79)44-57(77)43-54(74)34-26-33-53(73)42-56(76)41-52(72)32-25-31-50(70)39-49(69)29-24-30-51(71)40-55(75)35-27-38-67-64(66)68-63(81)61(65)45(2)3/h7-9,11-17,19-26,28-29,32,34,36,45-58,60-62,69-78,80H,1,10,18,27,30-31,33,35,37-44,65H2,2-6H3,(H,82,83,84)(H3,66,67,68,81)/b9-8+,13-11+,14-12+,17-15+,19-16+,23-20+,28-21+,29-24+,32-25+,34-26+,36-22+.
What are the key properties of [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate?
[(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate has a molecular weight of 1233.61 g/mol, XLogP of 4.80, 47 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate is sourced from PubChem (CID 59980914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).