[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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

C73H117N3O18S — CID 59980888

IUPAC[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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)CCCNC(N)NC(=O)CC1CCCCC1C
InChIInChI=1S/C73H117N3O18S/c1-52(57(6)77)31-21-17-13-12-14-18-22-33-54(3)72(90)56(5)68(87)42-23-19-15-10-8-7-9-11-16-20-24-43-70(94-95(91,92)93)55(4)69(88)51-67(86)50-64(83)40-29-39-63(82)49-66(85)48-62(81)38-28-37-60(79)46-59(78)35-27-36-61(80)47-65(84)41-30-44-75-73(74)76-71(89)45-58-34-26-25-32-53(58)2/h7-13,15-17,19-24,27-29,31,33,35,38,40,42,53-56,58-68,70,72-73,75,78-87,90H,14,18,25-26,30,32,34,36-37,39,41,43-51,74H2,1-6H3,(H,76,89)(H,91,92,93)/b9-7+,10-8+,13-12+,16-11+,19-15+,21-17+,24-20+,33-22+,35-27+,38-28+,40-29+,42-23+,52-31+
InChIKeyFFXCJBIZHBHGNW-UESGHCMUSA-N
MW1356.81 g/mol
LogP7.46
Rot. Bonds51

About [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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 59980888) has the molecular formula C73H117N3O18S and a molecular weight of 1356.81 g/mol. Its IUPAC name is [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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 CID59980888
Molecular FormulaC73H117N3O18S
Molecular Weight1356.81 g/mol
Exact Mass1355.81
IUPAC Name[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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)CCCNC(N)NC(=O)CC1CCCCC1C
InChIInChI=1S/C73H117N3O18S/c1-52(57(6)77)31-21-17-13-12-14-18-22-33-54(3)72(90)56(5)68(87)42-23-19-15-10-8-7-9-11-16-20-24-43-70(94-95(91,92)93)55(4)69(88)51-67(86)50-64(83)40-29-39-63(82)49-66(85)48-62(81)38-28-37-60(79)46-59(78)35-27-36-61(80)47-65(84)41-30-44-75-73(74)76-71(89)45-58-34-26-25-32-53(58)2/h7-13,15-17,19-24,27-29,31,33,35,38,40,42,53-56,58-68,70,72-73,75,78-87,90H,14,18,25-26,30,32,34,36-37,39,41,43-51,74H2,1-6H3,(H,76,89)(H,91,92,93)/b9-7+,10-8+,13-12+,16-11+,19-15+,21-17+,24-20+,33-22+,35-27+,38-28+,40-29+,42-23+,52-31+
InChIKeyFFXCJBIZHBHGNW-UESGHCMUSA-N
XLogP7.46
TPSA387.42 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001356.81
LogP ≤ 57.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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 59980888) is [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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)CCCNC(N)NC(=O)CC1CCCCC1C.
What is the InChIKey of [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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 FFXCJBIZHBHGNW-UESGHCMUSA-N. The full InChI is InChI=1S/C73H117N3O18S/c1-52(57(6)77)31-21-17-13-12-14-18-22-33-54(3)72(90)56(5)68(87)42-23-19-15-10-8-7-9-11-16-20-24-43-70(94-95(91,92)93)55(4)69(88)51-67(86)50-64(83)40-29-39-63(82)49-66(85)48-62(81)38-28-37-60(79)46-59(78)35-27-36-61(80)47-65(84)41-30-44-75-73(74)76-71(89)45-58-34-26-25-32-53(58)2/h7-13,15-17,19-24,27-29,31,33,35,38,40,42,53-56,58-68,70,72-73,75,78-87,90H,14,18,25-26,30,32,34,36-37,39,41,43-51,74H2,1-6H3,(H,76,89)(H,91,92,93)/b9-7+,10-8+,13-12+,16-11+,19-15+,21-17+,24-20+,33-22+,35-27+,38-28+,40-29+,42-23+,52-31+.
What are the key properties of [(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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 1356.81 g/mol, XLogP of 7.46, 51 rotatable bonds, 15 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-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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 59980888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).