[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C32H41NO16Se — CID 101224280

IUPAC[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C32H41NO16Se/c1-15(34)33-25-28(44-19(5)38)26(24(14-42-17(3)36)48-32(25)50-22-11-9-8-10-12-22)49-31-30(46-21(7)40)29(45-20(6)39)27(43-18(4)37)23(47-31)13-41-16(2)35/h8-12,23-32H,13-14H2,1-7H3,(H,33,34)/t23-,24-,25+,26-,27+,28-,29+,30-,31+,32-/m1/s1
InChIKeyKMYKECGWRRRJSD-RALVUIQHSA-N
MW774.63 g/mol
LogP-0.79
Rot. Bonds13

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 101224280) has the molecular formula C32H41NO16Se and a molecular weight of 774.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID101224280
Molecular FormulaC32H41NO16Se
Molecular Weight774.63 g/mol
Exact Mass775.16
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C32H41NO16Se/c1-15(34)33-25-28(44-19(5)38)26(24(14-42-17(3)36)48-32(25)50-22-11-9-8-10-12-22)49-31-30(46-21(7)40)29(45-20(6)39)27(43-18(4)37)23(47-31)13-41-16(2)35/h8-12,23-32H,13-14H2,1-7H3,(H,33,34)/t23-,24-,25+,26-,27+,28-,29+,30-,31+,32-/m1/s1
InChIKeyKMYKECGWRRRJSD-RALVUIQHSA-N
XLogP-0.79
TPSA214.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.63
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-(((2S,3R,4R,5R,6R)-3-Acetamido-5-acetoxy-6-(acetoxymethyl)-2-(benzyloxy)tetrahydro-2H-pyran-4-yl)oxy)-6-(acetoxymethyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 71299437
(5-Acetamido-3,4-diacetyloxy-6-methyl-6-phenylselanyloxan-2-yl)methyl acetate
CID 73808192
Hex2Ac3Ac4Ac6Ac(?1-4)[allyl(-3)][Bn(-6)]HexNAc-O-Pr
CID 134831804
[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837587
Hex2Ac3Ac4Ac6Ac(?1-4)HexNAc3Ac6Ac-SPh
CID 134856750
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
CID 134938327
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090799
[5-Acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate
CID 3276186
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 11179236
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 101224273
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101224278
(5-Acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate
CID 58969208

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 101224280) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1[Se]c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is KMYKECGWRRRJSD-RALVUIQHSA-N. The full InChI is InChI=1S/C32H41NO16Se/c1-15(34)33-25-28(44-19(5)38)26(24(14-42-17(3)36)48-32(25)50-22-11-9-8-10-12-22)49-31-30(46-21(7)40)29(45-20(6)39)27(43-18(4)37)23(47-31)13-41-16(2)35/h8-12,23-32H,13-14H2,1-7H3,(H,33,34)/t23-,24-,25+,26-,27+,28-,29+,30-,31+,32-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 774.63 g/mol, XLogP of -0.79, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylselanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101224280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).