3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one

C64H66N8O6 — CID 123424356

IUPAC3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc[nH]5)c5ccc(C(c6ccc[nH]6)c6[nH]c(C)c(C(C)=O)c6C)[nH]5)c4C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C64H66N8O6/c1-31-53(38(8)73)35(5)67-61(31)57(41-15-19-43(76)20-16-41)48-23-24-49(70-48)58(42-17-21-44(77)22-18-42)62-34(4)56(40(10)75)47(72-62)27-28-52(78)55-33(3)64(69-37(55)7)60(46-14-12-30-66-46)51-26-25-50(71-51)59(45-13-11-29-65-45)63-32(2)54(39(9)74)36(6)68-63/h11-26,29-30,57-60,65-72,76-77H,27-28H2,1-10H3
InChIKeyYUTINUCNCFDIPV-UHFFFAOYSA-N
MW1043.28 g/mol
LogP13.03
Rot. Bonds19

About 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one

3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one (PubChem CID 123424356) has the molecular formula C64H66N8O6 and a molecular weight of 1043.28 g/mol. Its IUPAC name is 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
PubChem CID123424356
Molecular FormulaC64H66N8O6
Molecular Weight1043.28 g/mol
Exact Mass1042.51
IUPAC Name3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc[nH]5)c5ccc(C(c6ccc[nH]6)c6[nH]c(C)c(C(C)=O)c6C)[nH]5)c4C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C64H66N8O6/c1-31-53(38(8)73)35(5)67-61(31)57(41-15-19-43(76)20-16-41)48-23-24-49(70-48)58(42-17-21-44(77)22-18-42)62-34(4)56(40(10)75)47(72-62)27-28-52(78)55-33(3)64(69-37(55)7)60(46-14-12-30-66-46)51-26-25-50(71-51)59(45-13-11-29-65-45)63-32(2)54(39(9)74)36(6)68-63/h11-26,29-30,57-60,65-72,76-77H,27-28H2,1-10H3
InChIKeyYUTINUCNCFDIPV-UHFFFAOYSA-N
XLogP13.03
TPSA235.06 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.28
LogP ≤ 513.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Analyze 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
The IUPAC name of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one (CID 123424356) is 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
The canonical SMILES for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc[nH]5)c5ccc(C(c6ccc[nH]6)c6[nH]c(C)c(C(C)=O)c6C)[nH]5)c4C)c(C(C)=O)c3C)[nH]2)c1C.
What is the InChIKey of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
The InChIKey is YUTINUCNCFDIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66N8O6/c1-31-53(38(8)73)35(5)67-61(31)57(41-15-19-43(76)20-16-41)48-23-24-49(70-48)58(42-17-21-44(77)22-18-42)62-34(4)56(40(10)75)47(72-62)27-28-52(78)55-33(3)64(69-37(55)7)60(46-14-12-30-66-46)51-26-25-50(71-51)59(45-13-11-29-65-45)63-32(2)54(39(9)74)36(6)68-63/h11-26,29-30,57-60,65-72,76-77H,27-28H2,1-10H3.
What are the key properties of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one has a molecular weight of 1043.28 g/mol, XLogP of 13.03, 19 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(4-hydroxyphenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 123424356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).