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

C40H72N2O5 — CID 123995256

IUPAC3-[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
SMILESCCCOn1c(O)c(CC(C)C(CC)(CC)C(CC)(CC)c2c(CC(C)C(C)(CC)CC)c(O)n(C)c2O)c(C(C)(CC)CC)c1O
InChIInChI=1S/C40H72N2O5/c1-15-24-47-42-34(44)29(31(36(42)46)38(13,18-4)19-5)26-28(11)39(20-6,21-7)40(22-8,23-9)32-30(33(43)41(14)35(32)45)25-27(10)37(12,16-2)17-3/h27-28,43-46H,15-26H2,1-14H3
InChIKeyKVQJJYZQSNKMSA-UHFFFAOYSA-N
MW661.02 g/mol
LogP10.31
Rot. Bonds20

About 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

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 (PubChem CID 123995256) has the molecular formula C40H72N2O5 and a molecular weight of 661.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123995256
Molecular FormulaC40H72N2O5
Molecular Weight661.02 g/mol
Exact Mass660.54
IUPAC Name3-[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
SMILESCCCOn1c(O)c(CC(C)C(CC)(CC)C(CC)(CC)c2c(CC(C)C(C)(CC)CC)c(O)n(C)c2O)c(C(C)(CC)CC)c1O
InChIInChI=1S/C40H72N2O5/c1-15-24-47-42-34(44)29(31(36(42)46)38(13,18-4)19-5)26-28(11)39(20-6,21-7)40(22-8,23-9)32-30(33(43)41(14)35(32)45)25-27(10)37(12,16-2)17-3/h27-28,43-46H,15-26H2,1-14H3
InChIKeyKVQJJYZQSNKMSA-UHFFFAOYSA-N
XLogP10.31
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 510.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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CID 54556478
2-[12-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57233560
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
5-[1,3-Dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90934136
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
3-(3-Ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-propoxypyrrole-2,5-diol
CID 123435353
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
4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol
CID 123580125
1-[4-(3,4-Diethyl-2,5-dihydroxypyrrol-1-yl)butyl]-3,4-diethylpyrrole-2,5-diol
CID 123702992
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOn1c(O)c(CC(C)C(CC)(CC)C(CC)(CC)c2c(CC(C)C(C)(CC)CC)c(O)n(C)c2O)c(C(C)(CC)CC)c1O.
What is the InChIKey of 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?
The InChIKey is KVQJJYZQSNKMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2O5/c1-15-24-47-42-34(44)29(31(36(42)46)38(13,18-4)19-5)26-28(11)39(20-6,21-7)40(22-8,23-9)32-30(33(43)41(14)35(32)45)25-27(10)37(12,16-2)17-3/h27-28,43-46H,15-26H2,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 661.02 g/mol, XLogP of 10.31, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123995256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).