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

C37H46N2O19Se — CID 57327912

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=O)CCCn3[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/C37H46N2O19Se/c1-17(40)49-15-25-30(58-37-34(55-23(7)46)32(53-21(5)44)29(51-19(3)42)26(57-37)16-50-18(2)41)31(52-20(4)43)33(54-22(6)45)35(56-25)38-28(47)13-10-14-39-36(48)24-11-8-9-12-27(24)59-39/h8-9,11-12,25-26,29-35,37H,10,13-16H2,1-7H3,(H,38,47)/t25-,26-,29+,30-,31+,32+,33-,34-,35-,37+/m1/s1
InChIKeyCRKPLMWCVVIACZ-YFQJLMFTSA-N
MW901.73 g/mol
LogP-0.43
Rot. Bonds16

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 57327912) has the molecular formula C37H46N2O19Se and a molecular weight of 901.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID57327912
Molecular FormulaC37H46N2O19Se
Molecular Weight901.73 g/mol
Exact Mass902.19
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=O)CCCn3[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/C37H46N2O19Se/c1-17(40)49-15-25-30(58-37-34(55-23(7)46)32(53-21(5)44)29(51-19(3)42)26(57-37)16-50-18(2)41)31(52-20(4)43)33(54-22(6)45)35(56-25)38-28(47)13-10-14-39-36(48)24-11-8-9-12-27(24)59-39/h8-9,11-12,25-26,29-35,37H,10,13-16H2,1-7H3,(H,38,47)/t25-,26-,29+,30-,31+,32+,33-,34-,35-,37+/m1/s1
InChIKeyCRKPLMWCVVIACZ-YFQJLMFTSA-N
XLogP-0.43
TPSA262.89 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.73
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 57327912) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=O)CCCn3[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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is CRKPLMWCVVIACZ-YFQJLMFTSA-N. The full InChI is InChI=1S/C37H46N2O19Se/c1-17(40)49-15-25-30(58-37-34(55-23(7)46)32(53-21(5)44)29(51-19(3)42)26(57-37)16-50-18(2)41)31(52-20(4)43)33(54-22(6)45)35(56-25)38-28(47)13-10-14-39-36(48)24-11-8-9-12-27(24)59-39/h8-9,11-12,25-26,29-35,37H,10,13-16H2,1-7H3,(H,38,47)/t25-,26-,29+,30-,31+,32+,33-,34-,35-,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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 901.73 g/mol, XLogP of -0.43, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-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 57327912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).