[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate

C35H57NO8 — CID 70492027

IUPAC[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCN[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H57NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36-32-34(43-29(4)39)33(42-28(3)38)31(26-40-27(2)37)44-35(32)41-25-30-22-19-18-20-23-30/h18-20,22-23,31-36H,5-17,21,24-26H2,1-4H3/t31-,32+,33-,34-,35+/m1/s1
InChIKeyBPNHZBHYMXCWGZ-LJVKMUTESA-N
MW619.84 g/mol
LogP6.79
Rot. Bonds23

About [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 70492027) has the molecular formula C35H57NO8 and a molecular weight of 619.84 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID70492027
Molecular FormulaC35H57NO8
Molecular Weight619.84 g/mol
Exact Mass619.41
IUPAC Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCN[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H57NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36-32-34(43-29(4)39)33(42-28(3)38)31(26-40-27(2)37)44-35(32)41-25-30-22-19-18-20-23-30/h18-20,22-23,31-36H,5-17,21,24-26H2,1-4H3/t31-,32+,33-,34-,35+/m1/s1
InChIKeyBPNHZBHYMXCWGZ-LJVKMUTESA-N
XLogP6.79
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.84
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70508175
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10952100
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate (CID 70492027) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCN[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is BPNHZBHYMXCWGZ-LJVKMUTESA-N. The full InChI is InChI=1S/C35H57NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36-32-34(43-29(4)39)33(42-28(3)38)31(26-40-27(2)37)44-35(32)41-25-30-22-19-18-20-23-30/h18-20,22-23,31-36H,5-17,21,24-26H2,1-4H3/t31-,32+,33-,34-,35+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 619.84 g/mol, XLogP of 6.79, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 70492027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).