[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C30H39NO15Se — CID 102449196

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-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](N)[C@@H]([Se]c3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H39NO15Se/c1-14(32)38-12-21-25(40-16(3)34)27(42-18(5)36)28(43-19(6)37)29(44-21)46-24-22(13-39-15(2)33)45-30(23(31)26(24)41-17(4)35)47-20-10-8-7-9-11-20/h7-11,21-30H,12-13,31H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30-/m1/s1
InChIKeyLTKUMDAFEMAIDD-HETWQXEMSA-N
MW732.59 g/mol
LogP-0.97
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102449196) has the molecular formula C30H39NO15Se and a molecular weight of 732.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID102449196
Molecular FormulaC30H39NO15Se
Molecular Weight732.59 g/mol
Exact Mass733.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-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](N)[C@@H]([Se]c3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H39NO15Se/c1-14(32)38-12-21-25(40-16(3)34)27(42-18(5)36)28(43-19(6)37)29(44-21)46-24-22(13-39-15(2)33)45-30(23(31)26(24)41-17(4)35)47-20-10-8-7-9-11-20/h7-11,21-30H,12-13,31H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30-/m1/s1
InChIKeyLTKUMDAFEMAIDD-HETWQXEMSA-N
XLogP-0.97
TPSA211.51 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.59
LogP ≤ 5-0.97
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)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837586
[(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
Whlhcdsluaaptj-acfiuoazsa-
CID 50937055
[(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
2-(4-Methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
CID 90855323
(4-Acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl) acetate;[4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 158864429
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate
CID 10026461
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate
CID 10388716
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate
CID 10456109
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S,6S)-3-acetamido-5-acetyloxy-2-octoxy-6-(phenylselanylmethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101470520
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 102449196) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-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](N)[C@@H]([Se]c3ccccc3)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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LTKUMDAFEMAIDD-HETWQXEMSA-N. The full InChI is InChI=1S/C30H39NO15Se/c1-14(32)38-12-21-25(40-16(3)34)27(42-18(5)36)28(43-19(6)37)29(44-21)46-24-22(13-39-15(2)33)45-30(23(31)26(24)41-17(4)35)47-20-10-8-7-9-11-20/h7-11,21-30H,12-13,31H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 732.59 g/mol, XLogP of -0.97, 12 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)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102449196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).