[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate

C40H43NO20Se — CID 71573000

IUPAC[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccc(-n4[se]c5ccccc5c4=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H43NO20Se/c1-18(42)51-16-28-31(53-20(3)44)33(54-21(4)45)35(56-23(6)47)39(58-28)60-32-29(17-52-19(2)43)59-40(36(57-24(7)48)34(32)55-22(5)46)61-38(50)25-12-14-26(15-13-25)41-37(49)27-10-8-9-11-30(27)62-41/h8-15,28-29,31-36,39-40H,16-17H2,1-7H3/t28-,29-,31+,32-,33+,34+,35-,36-,39+,40+/m1/s1
InChIKeyCLSMOIGOHPCJPS-QDVAOXHBSA-N
MW936.73 g/mol
LogP0.82
Rot. Bonds14

About [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate

[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate (PubChem CID 71573000) has the molecular formula C40H43NO20Se and a molecular weight of 936.73 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
PubChem CID71573000
Molecular FormulaC40H43NO20Se
Molecular Weight936.73 g/mol
Exact Mass937.15
IUPAC Name[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccc(-n4[se]c5ccccc5c4=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H43NO20Se/c1-18(42)51-16-28-31(53-20(3)44)33(54-21(4)45)35(56-23(6)47)39(58-28)60-32-29(17-52-19(2)43)59-40(36(57-24(7)48)34(32)55-22(5)46)61-38(50)25-12-14-26(15-13-25)41-37(49)27-10-8-9-11-30(27)62-41/h8-15,28-29,31-36,39-40H,16-17H2,1-7H3/t28-,29-,31+,32-,33+,34+,35-,36-,39+,40+/m1/s1
InChIKeyCLSMOIGOHPCJPS-QDVAOXHBSA-N
XLogP0.82
TPSA260.09 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.73
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71572641
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(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
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 44557509
[(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
[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 126963554
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate (CID 71573000) is [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccc(-n4[se]c5ccccc5c4=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
The InChIKey is CLSMOIGOHPCJPS-QDVAOXHBSA-N. The full InChI is InChI=1S/C40H43NO20Se/c1-18(42)51-16-28-31(53-20(3)44)33(54-21(4)45)35(56-23(6)47)39(58-28)60-32-29(17-52-19(2)43)59-40(36(57-24(7)48)34(32)55-22(5)46)61-38(50)25-12-14-26(15-13-25)41-37(49)27-10-8-9-11-30(27)62-41/h8-15,28-29,31-36,39-40H,16-17H2,1-7H3/t28-,29-,31+,32-,33+,34+,35-,36-,39+,40+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate has a molecular weight of 936.73 g/mol, XLogP of 0.82, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate is sourced from PubChem (CID 71573000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).