[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate

C35H53NO10 — CID 95370536

IUPAC[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
SMILESCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(=O)Cc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H53NO10/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30(40)36-32-34(44-27(4)39)33(43-26(3)38)29(24-42-25(2)37)45-35(32)46-31(41)23-28-20-17-16-18-21-28/h16-18,20-21,29,32-35H,5-15,19,22-24H2,1-4H3,(H,36,40)/t29-,32-,33-,34-,35-/m1/s1
InChIKeyFFEGNNNGNHNNQF-OMFWWRFSSA-N
MW647.81 g/mol
LogP5.50
Rot. Bonds21

About [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate

[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate (PubChem CID 95370536) has the molecular formula C35H53NO10 and a molecular weight of 647.81 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
PubChem CID95370536
Molecular FormulaC35H53NO10
Molecular Weight647.81 g/mol
Exact Mass647.37
IUPAC Name[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
SMILESCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(=O)Cc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H53NO10/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30(40)36-32-34(44-27(4)39)33(43-26(3)38)29(24-42-25(2)37)45-35(32)46-31(41)23-28-20-17-16-18-21-28/h16-18,20-21,29,32-35H,5-15,19,22-24H2,1-4H3,(H,36,40)/t29-,32-,33-,34-,35-/m1/s1
InChIKeyFFEGNNNGNHNNQF-OMFWWRFSSA-N
XLogP5.50
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.81
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate
CID 125320518
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70492027
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70508175
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(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,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate (CID 95370536) is [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate is CCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(=O)Cc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate?
The InChIKey is FFEGNNNGNHNNQF-OMFWWRFSSA-N. The full InChI is InChI=1S/C35H53NO10/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30(40)36-32-34(44-27(4)39)33(43-26(3)38)29(24-42-25(2)37)45-35(32)46-31(41)23-28-20-17-16-18-21-28/h16-18,20-21,29,32-35H,5-15,19,22-24H2,1-4H3,(H,36,40)/t29-,32-,33-,34-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate?
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate has a molecular weight of 647.81 g/mol, XLogP of 5.50, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate is sourced from PubChem (CID 95370536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).