[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C50H65NO26 — CID 101006419

IUPAC[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@@H](OC(=O)C(C)(C)C)[C@H](O)O[C@@H]2COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H65NO26/c1-21(52)64-18-31-34(67-23(3)54)37(69-25(5)56)33(51-42(59)28-16-14-15-17-29(28)43(51)60)45(73-31)76-38-36(30(20-66-47(62)49(8,9)10)72-44(61)40(38)77-48(63)50(11,12)13)75-46-41(71-27(7)58)39(70-26(6)57)35(68-24(4)55)32(74-46)19-65-22(2)53/h14-17,30-41,44-46,61H,18-20H2,1-13H3/t30-,31-,32-,33-,34-,35-,36+,37-,38+,39+,40-,41-,44-,45?,46+/m1/s1
InChIKeySTCQLWPEUYQIHG-IYYAXPAVSA-N
MW1096.05 g/mol
LogP0.92
Rot. Bonds17

About [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101006419) has the molecular formula C50H65NO26 and a molecular weight of 1096.05 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101006419
Molecular FormulaC50H65NO26
Molecular Weight1096.05 g/mol
Exact Mass1095.38
IUPAC Name[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@@H](OC(=O)C(C)(C)C)[C@H](O)O[C@@H]2COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H65NO26/c1-21(52)64-18-31-34(67-23(3)54)37(69-25(5)56)33(51-42(59)28-16-14-15-17-29(28)43(51)60)45(73-31)76-38-36(30(20-66-47(62)49(8,9)10)72-44(61)40(38)77-48(63)50(11,12)13)75-46-41(71-27(7)58)39(70-26(6)57)35(68-24(4)55)32(74-46)19-65-22(2)53/h14-17,30-41,44-46,61H,18-20H2,1-13H3/t30-,31-,32-,33-,34-,35-,36+,37-,38+,39+,40-,41-,44-,45?,46+/m1/s1
InChIKeySTCQLWPEUYQIHG-IYYAXPAVSA-N
XLogP0.92
TPSA340.46 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.05
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[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
[(2R,3S,4S,5R,6R)-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
CID 11967231
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773
[3,4-diacetyloxy-6-[[3,4-diacetyloxy-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 140539163
[(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102381875
[(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
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 10677084
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102182600
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(2R,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1,3-dioxoisoindol-2-yl)amino]oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102514581

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101006419) is [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@@H](OC(=O)C(C)(C)C)[C@H](O)O[C@@H]2COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is STCQLWPEUYQIHG-IYYAXPAVSA-N. The full InChI is InChI=1S/C50H65NO26/c1-21(52)64-18-31-34(67-23(3)54)37(69-25(5)56)33(51-42(59)28-16-14-15-17-29(28)43(51)60)45(73-31)76-38-36(30(20-66-47(62)49(8,9)10)72-44(61)40(38)77-48(63)50(11,12)13)75-46-41(71-27(7)58)39(70-26(6)57)35(68-24(4)55)32(74-46)19-65-22(2)53/h14-17,30-41,44-46,61H,18-20H2,1-13H3/t30-,31-,32-,33-,34-,35-,36+,37-,38+,39+,40-,41-,44-,45?,46+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1096.05 g/mol, XLogP of 0.92, 17 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101006419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).