[(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

C43H47NO15 — CID 11967246

IUPAC[(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
SMILESC=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C43H47NO15/c1-5-20-53-42-34(44-40(49)30-18-12-13-19-31(30)41(44)50)37(35(48)32(57-42)23-51-21-28-14-8-6-9-15-28)59-43-39(56-27(4)47)38(55-26(3)46)36(54-25(2)45)33(58-43)24-52-22-29-16-10-7-11-17-29/h5-19,32-39,42-43,48H,1,20-24H2,2-4H3/t32-,33-,34-,35-,36+,37-,38+,39-,42-,43+/m1/s1
InChIKeyXSQVFRBGEGCLKK-SLYPEORJSA-N
MW817.84 g/mol
LogP3.28
Rot. Bonds17

About [(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

[(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 (PubChem CID 11967246) has the molecular formula C43H47NO15 and a molecular weight of 817.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11967246
Molecular FormulaC43H47NO15
Molecular Weight817.84 g/mol
Exact Mass817.29
IUPAC Name[(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
SMILESC=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C43H47NO15/c1-5-20-53-42-34(44-40(49)30-18-12-13-19-31(30)41(44)50)37(35(48)32(57-42)23-51-21-28-14-8-6-9-15-28)59-43-39(56-27(4)47)38(55-26(3)46)36(54-25(2)45)33(58-43)24-52-22-29-16-10-7-11-17-29/h5-19,32-39,42-43,48H,1,20-24H2,2-4H3/t32-,33-,34-,35-,36+,37-,38+,39-,42-,43+/m1/s1
InChIKeyXSQVFRBGEGCLKK-SLYPEORJSA-N
XLogP3.28
TPSA191.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.84
LogP ≤ 53.28
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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
CID 10876758
[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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 53360780
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10975377
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 101081144
[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 101404260
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate
CID 10557614
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl] acetate
CID 11191365
[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate
CID 16751641
[(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 102502552

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(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?
The InChIKey is XSQVFRBGEGCLKK-SLYPEORJSA-N. The full InChI is InChI=1S/C43H47NO15/c1-5-20-53-42-34(44-40(49)30-18-12-13-19-31(30)41(44)50)37(35(48)32(57-42)23-51-21-28-14-8-6-9-15-28)59-43-39(56-27(4)47)38(55-26(3)46)36(54-25(2)45)33(58-43)24-52-22-29-16-10-7-11-17-29/h5-19,32-39,42-43,48H,1,20-24H2,2-4H3/t32-,33-,34-,35-,36+,37-,38+,39-,42-,43+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 817.84 g/mol, XLogP of 3.28, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11967246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).