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

C41H70N2O6 — CID 90872194

IUPAC3-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
SMILESCCC(C)(CC)Cc1c(C)c(O)n(CCn2c(O)c(C)c(C(C)(C)C(CC)(CC)C(CC)(CC)CC3COC(=O)C3C(C)(C)C)c2O)c1O
InChIInChI=1S/C41H70N2O6/c1-15-39(14,16-2)24-29-26(7)32(44)42(34(29)46)21-22-43-33(45)27(8)30(35(43)47)38(12,13)41(19-5,20-6)40(17-3,18-4)23-28-25-49-36(48)31(28)37(9,10)11/h28,31,44-47H,15-25H2,1-14H3
InChIKeyHFYDTPLCBKKIJN-UHFFFAOYSA-N
MW687.02 g/mol
LogP9.91
Rot. Bonds16

About 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

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 (PubChem CID 90872194) has the molecular formula C41H70N2O6 and a molecular weight of 687.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID90872194
Molecular FormulaC41H70N2O6
Molecular Weight687.02 g/mol
Exact Mass686.52
IUPAC Name3-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
SMILESCCC(C)(CC)Cc1c(C)c(O)n(CCn2c(O)c(C)c(C(C)(C)C(CC)(CC)C(CC)(CC)CC3COC(=O)C3C(C)(C)C)c2O)c1O
InChIInChI=1S/C41H70N2O6/c1-15-39(14,16-2)24-29-26(7)32(44)42(34(29)46)21-22-43-33(45)27(8)30(35(43)47)38(12,13)41(19-5,20-6)40(17-3,18-4)23-28-25-49-36(48)31(28)37(9,10)11/h28,31,44-47H,15-25H2,1-14H3
InChIKeyHFYDTPLCBKKIJN-UHFFFAOYSA-N
XLogP9.91
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 59.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)Cc1c(C)c(O)n(CCn2c(O)c(C)c(C(C)(C)C(CC)(CC)C(CC)(CC)CC3COC(=O)C3C(C)(C)C)c2O)c1O.
What is the InChIKey of 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?
The InChIKey is HFYDTPLCBKKIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N2O6/c1-15-39(14,16-2)24-29-26(7)32(44)42(34(29)46)21-22-43-33(45)27(8)30(35(43)47)38(12,13)41(19-5,20-6)40(17-3,18-4)23-28-25-49-36(48)31(28)37(9,10)11/h28,31,44-47H,15-25H2,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 687.02 g/mol, XLogP of 9.91, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90872194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).