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

C33H39NO18Se — CID 57327769

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2C(OC(C)=O)[C@@H](OC(C)=O)[C@H](n3[se]c4ccccc4c3=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H39NO18Se/c1-14(35)43-12-22-26(27(46-17(4)38)29(48-19(6)40)32(50-22)34-31(42)21-10-8-9-11-24(21)53-34)52-33-30(49-20(7)41)28(47-18(5)39)25(45-16(3)37)23(51-33)13-44-15(2)36/h8-11,22-23,25-30,32-33H,12-13H2,1-7H3/t22-,23-,25+,26-,27?,28+,29-,30-,32-,33+/m1/s1
InChIKeyQRBQWXYKYOJHCY-KZAZTTFXSA-N
MW816.62 g/mol
LogP-0.15
Rot. Bonds12

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 57327769) has the molecular formula C33H39NO18Se and a molecular weight of 816.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID57327769
Molecular FormulaC33H39NO18Se
Molecular Weight816.62 g/mol
Exact Mass817.13
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2C(OC(C)=O)[C@@H](OC(C)=O)[C@H](n3[se]c4ccccc4c3=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H39NO18Se/c1-14(35)43-12-22-26(27(46-17(4)38)29(48-19(6)40)32(50-22)34-31(42)21-10-8-9-11-24(21)53-34)52-33-30(49-20(7)41)28(47-18(5)39)25(45-16(3)37)23(51-33)13-44-15(2)36/h8-11,22-23,25-30,32-33H,12-13H2,1-7H3/t22-,23-,25+,26-,27?,28+,29-,30-,32-,33+/m1/s1
InChIKeyQRBQWXYKYOJHCY-KZAZTTFXSA-N
XLogP-0.15
TPSA233.79 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.62
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 57327769) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2C(OC(C)=O)[C@@H](OC(C)=O)[C@H](n3[se]c4ccccc4c3=O)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 [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is QRBQWXYKYOJHCY-KZAZTTFXSA-N. The full InChI is InChI=1S/C33H39NO18Se/c1-14(35)43-12-22-26(27(46-17(4)38)29(48-19(6)40)32(50-22)34-31(42)21-10-8-9-11-24(21)53-34)52-33-30(49-20(7)41)28(47-18(5)39)25(45-16(3)37)23(51-33)13-44-15(2)36/h8-11,22-23,25-30,32-33H,12-13H2,1-7H3/t22-,23-,25+,26-,27?,28+,29-,30-,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 816.62 g/mol, XLogP of -0.15, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 57327769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).