[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate

C41H41NO15 — CID 23244537

IUPAC[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H41NO15/c1-5-20-50-41-35(56-39(49)26-16-10-7-11-17-26)34(32(22(2)52-41)55-38(48)25-14-8-6-9-15-25)57-40-30(42-36(46)27-18-12-13-19-28(27)37(42)47)31(45)33(53-24(4)44)29(54-40)21-51-23(3)43/h5-19,22,29-35,40-41,45H,1,20-21H2,2-4H3/t22-,29+,30+,31+,32+,33+,34+,35-,40-,41+/m0/s1
InChIKeyQPXBJAZUVAMAKX-IRLBKICOSA-N
MW787.77 g/mol
LogP3.02
Rot. Bonds13

About [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate

[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 23244537) has the molecular formula C41H41NO15 and a molecular weight of 787.77 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID23244537
Molecular FormulaC41H41NO15
Molecular Weight787.77 g/mol
Exact Mass787.25
IUPAC Name[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H41NO15/c1-5-20-50-41-35(56-39(49)26-16-10-7-11-17-26)34(32(22(2)52-41)55-38(48)25-14-8-6-9-15-25)57-40-30(42-36(46)27-18-12-13-19-28(27)37(42)47)31(45)33(53-24(4)44)29(54-40)21-51-23(3)43/h5-19,22,29-35,40-41,45H,1,20-21H2,2-4H3/t22-,29+,30+,31+,32+,33+,34+,35-,40-,41+/m0/s1
InChIKeyQPXBJAZUVAMAKX-IRLBKICOSA-N
XLogP3.02
TPSA199.73 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methyloxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 11768197
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 100968507
[3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 172642564
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11465558
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl]oxyoxolan-2-yl]methyl benzoate
CID 11114940
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 102303682
[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642861
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11029643
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11967246

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate (CID 23244537) is [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is QPXBJAZUVAMAKX-IRLBKICOSA-N. The full InChI is InChI=1S/C41H41NO15/c1-5-20-50-41-35(56-39(49)26-16-10-7-11-17-26)34(32(22(2)52-41)55-38(48)25-14-8-6-9-15-25)57-40-30(42-36(46)27-18-12-13-19-28(27)37(42)47)31(45)33(53-24(4)44)29(54-40)21-51-23(3)43/h5-19,22,29-35,40-41,45H,1,20-21H2,2-4H3/t22-,29+,30+,31+,32+,33+,34+,35-,40-,41+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 787.77 g/mol, XLogP of 3.02, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 23244537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).