CID 159521408

C61H97BFIKO19 — CID 159521408

IUPAC—
SMILESC.C[C@@H]1C[C@@H]2O[C@H]3[C@H](C[C@H]2O[C@H]2C[C@H]4O[C@H]5C/C=C\C[C@H]6O[C@H]7C=C[C@H]8O[C@H]9[C@H](O)[C@H]%10O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]%10O[C@@H]9C[C@@H]8O[C@@H]7C=C[C@@H]6O[C@@H]5C[C@@H](O)[C@]4(C)O[C@@H]2C1)O[C@@H]1[C@@H](C)[C@H](C)C2(C[C@H](O)CO2)O[C@H]1C(O)[C@@H]3C.F.I.[B].[H-].[H][2H].[H][H].[K+]
InChIInChI=1S/C60H86O19.CH4.B.FH.HI.K.2H2.H/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61;;;;;;;;/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3;1H4;;2*1H;;2*1H;/q;;;;;+1;;;-1/b7-6-,14-13+;;;;;;;;/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52?,53-,54-,55-,56+,57-,58+,59+,60?;;;;;;;;/m1......../s1/i;;;;;;1+1;;
InChIKeyAPYWJFIPGBYZCI-FELIGHSNSA-N
MW1331.25 g/mol
LogP1.60
Rot. Bonds3

About CID 159521408

CID 159521408 (PubChem CID 159521408) has the molecular formula C61H97BFIKO19 and a molecular weight of 1331.25 g/mol.

Molecular Properties

Compound NameCID 159521408
PubChem CID159521408
Molecular FormulaC61H97BFIKO19
Molecular Weight1331.25 g/mol
Exact Mass1330.54
IUPAC Name—
SMILESC.C[C@@H]1C[C@@H]2O[C@H]3[C@H](C[C@H]2O[C@H]2C[C@H]4O[C@H]5C/C=C\C[C@H]6O[C@H]7C=C[C@H]8O[C@H]9[C@H](O)[C@H]%10O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]%10O[C@@H]9C[C@@H]8O[C@@H]7C=C[C@@H]6O[C@@H]5C[C@@H](O)[C@]4(C)O[C@@H]2C1)O[C@@H]1[C@@H](C)[C@H](C)C2(C[C@H](O)CO2)O[C@H]1C(O)[C@@H]3C.F.I.[B].[H-].[H][2H].[H][H].[K+]
InChIInChI=1S/C60H86O19.CH4.B.FH.HI.K.2H2.H/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61;;;;;;;;/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3;1H4;;2*1H;;2*1H;/q;;;;;+1;;;-1/b7-6-,14-13+;;;;;;;;/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52?,53-,54-,55-,56+,57-,58+,59+,60?;;;;;;;;/m1......../s1/i;;;;;;1+1;;
InChIKeyAPYWJFIPGBYZCI-FELIGHSNSA-N
XLogP1.60
TPSA241.37 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.25
LogP ≤ 51.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159521408?
The IUPAC name of CID 159521408 (CID 159521408) is not available.
What is the SMILES notation for CID 159521408?
The canonical SMILES for CID 159521408 is C.C[C@@H]1C[C@@H]2O[C@H]3[C@H](C[C@H]2O[C@H]2C[C@H]4O[C@H]5C/C=C\C[C@H]6O[C@H]7C=C[C@H]8O[C@H]9[C@H](O)[C@H]%10O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]%10O[C@@H]9C[C@@H]8O[C@@H]7C=C[C@@H]6O[C@@H]5C[C@@H](O)[C@]4(C)O[C@@H]2C1)O[C@@H]1[C@@H](C)[C@H](C)C2(C[C@H](O)CO2)O[C@H]1C(O)[C@@H]3C.F.I.[B].[H-].[H][2H].[H][H].[K+].
What is the InChIKey of CID 159521408?
The InChIKey is APYWJFIPGBYZCI-FELIGHSNSA-N. The full InChI is InChI=1S/C60H86O19.CH4.B.FH.HI.K.2H2.H/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61;;;;;;;;/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3;1H4;;2*1H;;2*1H;/q;;;;;+1;;;-1/b7-6-,14-13+;;;;;;;;/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52?,53-,54-,55-,56+,57-,58+,59+,60?;;;;;;;;/m1......../s1/i;;;;;;1+1;;.
What are the key properties of CID 159521408?
CID 159521408 has a molecular weight of 1331.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159521408 is sourced from PubChem (CID 159521408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).