[(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

C30H37N3O15Se — CID 134837586

IUPAC[(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
SMILESCC(=O)OCC1O[C@H]([Se]c2ccccc2)C(N=[N+]=[N-])C(OC(C)=O)[C@@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H37N3O15Se/c1-14(34)40-12-21-25(42-16(3)36)27(44-18(5)38)28(45-19(6)39)29(46-21)48-24-22(13-41-15(2)35)47-30(49-20-10-8-7-9-11-20)23(32-33-31)26(24)43-17(4)37/h7-11,21-30H,12-13H2,1-6H3/t21-,22?,23?,24+,25-,26?,27?,28?,29-,30+/m0/s1
InChIKeyIJLAXKQHTZBDPX-CYMOZVRBSA-N
MW758.59 g/mol
LogP0.38
Rot. Bonds13

About [(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

[(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 (PubChem CID 134837586) has the molecular formula C30H37N3O15Se and a molecular weight of 758.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134837586
Molecular FormulaC30H37N3O15Se
Molecular Weight758.59 g/mol
Exact Mass759.14
IUPAC Name[(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
SMILESCC(=O)OCC1O[C@H]([Se]c2ccccc2)C(N=[N+]=[N-])C(OC(C)=O)[C@@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H37N3O15Se/c1-14(34)40-12-21-25(42-16(3)36)27(44-18(5)38)28(45-19(6)39)29(46-21)48-24-22(13-41-15(2)35)47-30(49-20-10-8-7-9-11-20)23(32-33-31)26(24)43-17(4)37/h7-11,21-30H,12-13H2,1-6H3/t21-,22?,23?,24+,25-,26?,27?,28?,29-,30+/m0/s1
InChIKeyIJLAXKQHTZBDPX-CYMOZVRBSA-N
XLogP0.38
TPSA234.25 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.59
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

phenyl 3,4,6-tri-O-acetyl-2-azido-2-deoxy-1-seleno-alpha-d-glucopyranoside
CID 101651949
phenyl 3,4,6-tri-O-acetyl-2-azido-2-deoxy-1-seleno-alpha-d-manno-pyranoside
CID 101651950
[(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
[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate
CID 134864121
[(2S,3S,4S,5R,6S)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate
CID 101651944
[(2R,3S,4S,5S,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
CID 101651948
Phenyl seleno-2-azido-3,4,6-tri-O-acetyl-alpha-D-galactopyranoside
CID 10939616
[(2S,3S,4S,5S,6S)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
CID 11784679
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxyoxan-2-yl]methyl acetate
CID 21970490
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxyoxan-2-yl]methyl acetate
CID 21970491
[(3R,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 57712837
[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 59624115

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1O[C@H]([Se]c2ccccc2)C(N=[N+]=[N-])C(OC(C)=O)[C@@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is IJLAXKQHTZBDPX-CYMOZVRBSA-N. The full InChI is InChI=1S/C30H37N3O15Se/c1-14(34)40-12-21-25(42-16(3)36)27(44-18(5)38)28(45-19(6)39)29(46-21)48-24-22(13-41-15(2)35)47-30(49-20-10-8-7-9-11-20)23(32-33-31)26(24)43-17(4)37/h7-11,21-30H,12-13H2,1-6H3/t21-,22?,23?,24+,25-,26?,27?,28?,29-,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 758.59 g/mol, XLogP of 0.38, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134837586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).