[(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate

C62H103N3O17S — CID 59980893

IUPAC[(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate
SMILESCCC/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)CCCCC
InChIInChI=1S/C62H103N3O17S/c1-6-8-19-27-45(3)61(78)47(5)57(75)35-21-17-15-13-11-10-12-14-16-18-22-36-59(82-83(79,80)81)46(4)58(76)44-56(74)43-53(71)33-25-32-52(70)42-55(73)41-51(69)31-24-30-49(67)39-48(66)28-23-29-50(68)40-54(72)34-26-38-64-62(63)65-60(77)37-20-9-7-2/h10-19,21-25,27-28,31,33,35,45-57,59,61,66-75,78H,6-9,20,26,29-30,32,34,36-44H2,1-5H3,(H,79,80,81)(H3,63,64,65,77)/b12-10+,13-11+,16-14+,17-15+,22-18+,27-19+,28-23+,31-24+,33-25+,35-21+
InChIKeyIVWSIAFWLGCSBY-JHCMNWOASA-N
MW1194.58 g/mol
LogP5.68
Rot. Bonds47

About [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate

[(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate (PubChem CID 59980893) has the molecular formula C62H103N3O17S and a molecular weight of 1194.58 g/mol. Its IUPAC name is [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate
PubChem CID59980893
Molecular FormulaC62H103N3O17S
Molecular Weight1194.58 g/mol
Exact Mass1193.70
IUPAC Name[(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate
SMILESCCC/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)CCCCC
InChIInChI=1S/C62H103N3O17S/c1-6-8-19-27-45(3)61(78)47(5)57(75)35-21-17-15-13-11-10-12-14-16-18-22-36-59(82-83(79,80)81)46(4)58(76)44-56(74)43-53(71)33-25-32-52(70)42-55(73)41-51(69)31-24-30-49(67)39-48(66)28-23-29-50(68)40-54(72)34-26-38-64-62(63)65-60(77)37-20-9-7-2/h10-19,21-25,27-28,31,33,35,45-57,59,61,66-75,78H,6-9,20,26,29-30,32,34,36-44H2,1-5H3,(H,79,80,81)(H3,63,64,65,77)/b12-10+,13-11+,16-14+,17-15+,22-18+,27-19+,28-23+,31-24+,33-25+,35-21+
InChIKeyIVWSIAFWLGCSBY-JHCMNWOASA-N
XLogP5.68
TPSA370.68 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001194.58
LogP ≤ 55.68
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 [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate?
The IUPAC name of [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate (CID 59980893) is [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate.
What is the SMILES notation for [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate?
The canonical SMILES for [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate is 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)CCCCC.
What is the InChIKey of [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate?
The InChIKey is IVWSIAFWLGCSBY-JHCMNWOASA-N. The full InChI is InChI=1S/C62H103N3O17S/c1-6-8-19-27-45(3)61(78)47(5)57(75)35-21-17-15-13-11-10-12-14-16-18-22-36-59(82-83(79,80)81)46(4)58(76)44-56(74)43-53(71)33-25-32-52(70)42-55(73)41-51(69)31-24-30-49(67)39-48(66)28-23-29-50(68)40-54(72)34-26-38-64-62(63)65-60(77)37-20-9-7-2/h10-19,21-25,27-28,31,33,35,45-57,59,61,66-75,78H,6-9,20,26,29-30,32,34,36-44H2,1-5H3,(H,79,80,81)(H3,63,64,65,77)/b12-10+,13-11+,16-14+,17-15+,22-18+,27-19+,28-23+,31-24+,33-25+,35-21+.
What are the key properties of [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate?
[(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate has a molecular weight of 1194.58 g/mol, XLogP of 5.68, 47 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate is sourced from PubChem (CID 59980893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).