6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid

C50H88N2O8 — CID 123489492

IUPAC6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
SMILESCCCCC(C)(C)CC(C)(C)c1c(C(C)(C)C(C)(C)CC(C)(C)c2c(C(C)(C)C(C)(C)CC(C)(C)C(C(=O)O)C(C(=O)OC)C(C)(C)C)c(O)n(C)c2O)c(O)n(C)c1O
InChIInChI=1S/C50H88N2O8/c1-24-25-26-43(5,6)27-44(7,8)30-32(38(55)51(21)36(30)53)49(17,18)47(13,14)28-45(9,10)31-33(39(56)52(22)37(31)54)50(19,20)48(15,16)29-46(11,12)34(40(57)58)35(41(59)60-23)42(2,3)4/h34-35,53-56H,24-29H2,1-23H3,(H,57,58)
InChIKeyXBEOVBVHKGVMBP-UHFFFAOYSA-N
MW845.26 g/mol
LogP12.00
Rot. Bonds19

About 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid

6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid (PubChem CID 123489492) has the molecular formula C50H88N2O8 and a molecular weight of 845.26 g/mol. Its IUPAC name is 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid.

Molecular Properties

Compound Name6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
PubChem CID123489492
Molecular FormulaC50H88N2O8
Molecular Weight845.26 g/mol
Exact Mass844.65
IUPAC Name6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
SMILESCCCCC(C)(C)CC(C)(C)c1c(C(C)(C)C(C)(C)CC(C)(C)c2c(C(C)(C)C(C)(C)CC(C)(C)C(C(=O)O)C(C(=O)OC)C(C)(C)C)c(O)n(C)c2O)c(O)n(C)c1O
InChIInChI=1S/C50H88N2O8/c1-24-25-26-43(5,6)27-44(7,8)30-32(38(55)51(21)36(30)53)49(17,18)47(13,14)28-45(9,10)31-33(39(56)52(22)37(31)54)50(19,20)48(15,16)29-46(11,12)34(40(57)58)35(41(59)60-23)42(2,3)4/h34-35,53-56H,24-29H2,1-23H3,(H,57,58)
InChIKeyXBEOVBVHKGVMBP-UHFFFAOYSA-N
XLogP12.00
TPSA154.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 512.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid with MolForge

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Related Compounds

Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54519142
3-Tert-butyl-4-[2,2,3,3-tetraethyl-4-[1-[2-[3-(2-ethyl-2-methylbutyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]-4-methylpentyl]oxolan-2-one
CID 90872194
Bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
CID 91264550
6-[1-Butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123263081
6-[1-Butyl-4-[5-[1-[3-(dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123714054
6-[4-[5-[1-[3-(Dimethylamino)propyl]-2,5-dihydroxy-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123766380
7-(2,5-Dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
CID 123825397
3-[6-[2,5-Dihydroxy-4-(3-methylpentan-3-yl)-1-propoxypyrrol-3-yl]-3,4,4-triethyl-5-methylhexan-3-yl]-4-(3-ethyl-2,3-dimethylpentyl)-1-methylpyrrole-2,5-diol
CID 123995256

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?
The IUPAC name of 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid (CID 123489492) is 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid.
What is the SMILES notation for 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?
The canonical SMILES for 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid is CCCCC(C)(C)CC(C)(C)c1c(C(C)(C)C(C)(C)CC(C)(C)c2c(C(C)(C)C(C)(C)CC(C)(C)C(C(=O)O)C(C(=O)OC)C(C)(C)C)c(O)n(C)c2O)c(O)n(C)c1O.
What is the InChIKey of 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?
The InChIKey is XBEOVBVHKGVMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H88N2O8/c1-24-25-26-43(5,6)27-44(7,8)30-32(38(55)51(21)36(30)53)49(17,18)47(13,14)28-45(9,10)31-33(39(56)52(22)37(31)54)50(19,20)48(15,16)29-46(11,12)34(40(57)58)35(41(59)60-23)42(2,3)4/h34-35,53-56H,24-29H2,1-23H3,(H,57,58).
What are the key properties of 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid?
6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid has a molecular weight of 845.26 g/mol, XLogP of 12.00, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethyloctan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxy-1-methylpyrrol-3-yl]-2-(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid is sourced from PubChem (CID 123489492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).