[(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

C30H39NO15Se — CID 134837587

About [(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

[(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 (PubChem CID 134837587) has the molecular formula C30H39NO15Se and a molecular weight of 732.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 134837587
• Molecular Formula: C30H39NO15Se
• Molecular Weight: 732.59 g/mol
• Exact Mass: 733.15
• IUPAC Name: [(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
• SMILES: CC(=O)OCC1O[C@H]([Se]c2ccccc2)C(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
• InChI: 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+/m0/s1
• InChIKey: LTKUMDAFEMAIDD-CYMOZVRBSA-N
• XLogP: -0.97
• TPSA: 211.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.59
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OCC1O[C@H]([Se]c2ccccc2)C(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-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is LTKUMDAFEMAIDD-CYMOZVRBSA-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+/m0/s1.

What are the key properties of [(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?

[(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 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 [(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 is sourced from PubChem (CID 134837587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).