[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate

C38H72N2O6 — CID 69350517

IUPAC[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(CCC)OC(CC(C)CNC(=O)C2CC(CCCCC)CN2)C(O)C1O
InChIInChI=1S/C38H72N2O6/c1-5-8-10-11-12-13-14-15-16-17-18-19-21-24-34(41)46-37-32(22-7-3)45-33(35(42)36(37)43)25-29(4)27-40-38(44)31-26-30(28-39-31)23-20-9-6-2/h29-33,35-37,39,42-43H,5-28H2,1-4H3,(H,40,44)
InChIKeyYICQMBGHOMECOZ-UHFFFAOYSA-N
MW653.00 g/mol
LogP7.37
Rot. Bonds26

About [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate

[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate (PubChem CID 69350517) has the molecular formula C38H72N2O6 and a molecular weight of 653.00 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate
PubChem CID69350517
Molecular FormulaC38H72N2O6
Molecular Weight653.00 g/mol
Exact Mass652.54
IUPAC Name[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(CCC)OC(CC(C)CNC(=O)C2CC(CCCCC)CN2)C(O)C1O
InChIInChI=1S/C38H72N2O6/c1-5-8-10-11-12-13-14-15-16-17-18-19-21-24-34(41)46-37-32(22-7-3)45-33(35(42)36(37)43)25-29(4)27-40-38(44)31-26-30(28-39-31)23-20-9-6-2/h29-33,35-37,39,42-43H,5-28H2,1-4H3,(H,40,44)
InChIKeyYICQMBGHOMECOZ-UHFFFAOYSA-N
XLogP7.37
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.00
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate
CID 59988046
[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate
CID 11352510
N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide
CID 11441859
[6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
CID 69396019
(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
CID 134129857
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate?
The IUPAC name of [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate (CID 69350517) is [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate.
What is the SMILES notation for [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate?
The canonical SMILES for [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1C(CCC)OC(CC(C)CNC(=O)C2CC(CCCCC)CN2)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate?
The InChIKey is YICQMBGHOMECOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O6/c1-5-8-10-11-12-13-14-15-16-17-18-19-21-24-34(41)46-37-32(22-7-3)45-33(35(42)36(37)43)25-29(4)27-40-38(44)31-26-30(28-39-31)23-20-9-6-2/h29-33,35-37,39,42-43H,5-28H2,1-4H3,(H,40,44).
What are the key properties of [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate?
[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate has a molecular weight of 653.00 g/mol, XLogP of 7.37, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate is sourced from PubChem (CID 69350517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).