[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

C50H66O30Se — CID 101381854

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)O[C@@H]([Se]c3ccccc3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H66O30Se/c1-20(52)64-18-33-37(67-22(3)54)41(69-24(5)56)44(72-27(8)59)48(76-33)79-39-35(62)31(16-51)75-47(43(39)71-26(7)58)66-17-32-36(63)40(46(74-29(10)61)50(78-32)81-30-14-12-11-13-15-30)80-49-45(73-28(9)60)42(70-25(6)57)38(68-23(4)55)34(77-49)19-65-21(2)53/h11-15,31-51,62-63H,16-19H2,1-10H3/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49+,50+/m1/s1
InChIKeyBGNRJKBXEPCBFG-AALLDMJTSA-N
MW1226.01 g/mol
LogP-3.00
Rot. Bonds22

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 101381854) has the molecular formula C50H66O30Se and a molecular weight of 1226.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID101381854
Molecular FormulaC50H66O30Se
Molecular Weight1226.01 g/mol
Exact Mass1226.28
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)O[C@@H]([Se]c3ccccc3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H66O30Se/c1-20(52)64-18-33-37(67-22(3)54)41(69-24(5)56)44(72-27(8)59)48(76-33)79-39-35(62)31(16-51)75-47(43(39)71-26(7)58)66-17-32-36(63)40(46(74-29(10)61)50(78-32)81-30-14-12-11-13-15-30)80-49-45(73-28(9)60)42(70-25(6)57)38(68-23(4)55)34(77-49)19-65-21(2)53/h11-15,31-51,62-63H,16-19H2,1-10H3/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49+,50+/m1/s1
InChIKeyBGNRJKBXEPCBFG-AALLDMJTSA-N
XLogP-3.00
TPSA388.30 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.01
LogP ≤ 5-3.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

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,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11389037
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 71312877
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-sulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56931112
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134837859
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 101381854) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)O[C@@H]([Se]c3ccccc3)[C@@H]2OC(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,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is BGNRJKBXEPCBFG-AALLDMJTSA-N. The full InChI is InChI=1S/C50H66O30Se/c1-20(52)64-18-33-37(67-22(3)54)41(69-24(5)56)44(72-27(8)59)48(76-33)79-39-35(62)31(16-51)75-47(43(39)71-26(7)58)66-17-32-36(63)40(46(74-29(10)61)50(78-32)81-30-14-12-11-13-15-30)80-49-45(73-28(9)60)42(70-25(6)57)38(68-23(4)55)34(77-49)19-65-21(2)53/h11-15,31-51,62-63H,16-19H2,1-10H3/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49+,50+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1226.01 g/mol, XLogP of -3.00, 22 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101381854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).