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

C38H55NO15Se — CID 101470522

IUPAC[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@@H]1O[C@H](C[Se]c2ccccc2)[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](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C38H55NO15Se/c1-8-9-10-11-12-16-19-46-37-31(39-22(2)40)34(49-25(5)43)33(30(53-37)21-55-28-17-14-13-15-18-28)54-38-36(51-27(7)45)35(50-26(6)44)32(48-24(4)42)29(52-38)20-47-23(3)41/h13-15,17-18,29-38H,8-12,16,19-21H2,1-7H3,(H,39,40)/t29-,30-,31-,32+,33-,34-,35+,36-,37-,38+/m1/s1
InChIKeyCKEFOLWULHBHFE-ZEBPYUATSA-N
MW844.81 g/mol
LogP2.44
Rot. Bonds20

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

[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 101470522) has the molecular formula C38H55NO15Se and a molecular weight of 844.81 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID101470522
Molecular FormulaC38H55NO15Se
Molecular Weight844.81 g/mol
Exact Mass845.27
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@@H]1O[C@H](C[Se]c2ccccc2)[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](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C38H55NO15Se/c1-8-9-10-11-12-16-19-46-37-31(39-22(2)40)34(49-25(5)43)33(30(53-37)21-55-28-17-14-13-15-18-28)54-38-36(51-27(7)45)35(50-26(6)44)32(48-24(4)42)29(52-38)20-47-23(3)41/h13-15,17-18,29-38H,8-12,16,19-21H2,1-7H3,(H,39,40)/t29-,30-,31-,32+,33-,34-,35+,36-,37-,38+/m1/s1
InChIKeyCKEFOLWULHBHFE-ZEBPYUATSA-N
XLogP2.44
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.81
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(5-Acetamido-3,4-diacetyloxy-6-methyl-6-phenylselanyloxan-2-yl)methyl acetate
CID 73808192
[(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
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
CID 134938327
[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
[(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
N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;benzene;molecular hydrogen
CID 157836306
[5-Acetamido-3,4-diacetyloxy-6-[7-[hydroxy(diphenyl)silyl]-7-methyloctoxy]oxan-2-yl]methyl acetate
CID 168106416
[5-Acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate
CID 4647207
[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 9982853

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 101470522) is [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CCCCCCCCO[C@@H]1O[C@H](C[Se]c2ccccc2)[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](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is CKEFOLWULHBHFE-ZEBPYUATSA-N. The full InChI is InChI=1S/C38H55NO15Se/c1-8-9-10-11-12-16-19-46-37-31(39-22(2)40)34(49-25(5)43)33(30(53-37)21-55-28-17-14-13-15-18-28)54-38-36(51-27(7)45)35(50-26(6)44)32(48-24(4)42)29(52-38)20-47-23(3)41/h13-15,17-18,29-38H,8-12,16,19-21H2,1-7H3,(H,39,40)/t29-,30-,31-,32+,33-,34-,35+,36-,37-,38+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 844.81 g/mol, XLogP of 2.44, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-octoxy-2-(phenylselanylmethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101470522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).