[(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate

C36H51NO8 — CID 138685220

IUPAC[(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1OC(O)(Cc2ccccc2)C(NC(=O)CCC)[C@@H](OCc2ccccc2)[C@@]1(O)C(=O)CCCCC
InChIInChI=1S/C36H51NO8/c1-4-7-11-22-29(38)36(42)30(26-43-32(40)23-12-8-5-2)45-35(41,24-27-18-13-9-14-19-27)33(37-31(39)17-6-3)34(36)44-25-28-20-15-10-16-21-28/h9-10,13-16,18-21,30,33-34,41-42H,4-8,11-12,17,22-26H2,1-3H3,(H,37,39)/t30-,33?,34-,35?,36-/m1/s1
InChIKeyNZBGTLJWOAGGCK-XSYZAIKHSA-N
MW625.80 g/mol
LogP5.19
Rot. Bonds19

About [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate

[(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate (PubChem CID 138685220) has the molecular formula C36H51NO8 and a molecular weight of 625.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate
PubChem CID138685220
Molecular FormulaC36H51NO8
Molecular Weight625.80 g/mol
Exact Mass625.36
IUPAC Name[(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1OC(O)(Cc2ccccc2)C(NC(=O)CCC)[C@@H](OCc2ccccc2)[C@@]1(O)C(=O)CCCCC
InChIInChI=1S/C36H51NO8/c1-4-7-11-22-29(38)36(42)30(26-43-32(40)23-12-8-5-2)45-35(41,24-27-18-13-9-14-19-27)33(37-31(39)17-6-3)34(36)44-25-28-20-15-10-16-21-28/h9-10,13-16,18-21,30,33-34,41-42H,4-8,11-12,17,22-26H2,1-3H3,(H,37,39)/t30-,33?,34-,35?,36-/m1/s1
InChIKeyNZBGTLJWOAGGCK-XSYZAIKHSA-N
XLogP5.19
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate with MolForge

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Related Compounds

N-[(3R,4R,5S,6R)-2-benzyl-2,5-dihydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]butanamide
CID 138685155
benzyl heptadecanoate
CID 522569
[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate
CID 11237803
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
4-O-benzyl 1-O-octyl butanedioate
CID 528266
[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(hexadecanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl hexadecanoate
CID 46894371
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
benzyl 11-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]undecanoate
CID 176610533
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate (CID 138685220) is [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1OC(O)(Cc2ccccc2)C(NC(=O)CCC)[C@@H](OCc2ccccc2)[C@@]1(O)C(=O)CCCCC.
What is the InChIKey of [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate?
The InChIKey is NZBGTLJWOAGGCK-XSYZAIKHSA-N. The full InChI is InChI=1S/C36H51NO8/c1-4-7-11-22-29(38)36(42)30(26-43-32(40)23-12-8-5-2)45-35(41,24-27-18-13-9-14-19-27)33(37-31(39)17-6-3)34(36)44-25-28-20-15-10-16-21-28/h9-10,13-16,18-21,30,33-34,41-42H,4-8,11-12,17,22-26H2,1-3H3,(H,37,39)/t30-,33?,34-,35?,36-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate?
[(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate has a molecular weight of 625.80 g/mol, XLogP of 5.19, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-6-benzyl-5-(butanoylamino)-3-hexanoyl-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hexanoate is sourced from PubChem (CID 138685220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).