[(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate

C31H41NO15 — CID 137350435

About [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate

[(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate (PubChem CID 137350435) has the molecular formula C31H41NO15 and a molecular weight of 670.68 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate
• PubChem CID: 137350435
• Molecular Formula: C31H41NO15
• Molecular Weight: 670.68 g/mol
• Exact Mass: 670.27
• IUPAC Name: [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate
• SMILES: [2H]CC(=O)O[C@@H]1[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])C(O[C@@H]2[C@@H](NC(C)=O)[C@@H](OCc3ccccc3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H]1C
• InChI: InChI=1S/C31H41NO15/c1-15-25(42-18(4)35)28(44-20(6)37)29(45-21(7)38)31(41-15)47-27-24(32-16(2)33)30(40-13-22-11-9-8-10-12-22)46-23(14-39-17(3)34)26(27)43-19(5)36/h8-12,15,23-31H,13-14H2,1-7H3,(H,32,33)/t15-,23+,24+,25-,26+,27+,28+,29+,30-,31?/m0/s1/i4D,6D,7D
• InChIKey: NYNAJAXAALPXJQ-BXOCORJGSA-N
• XLogP: 0.85
• TPSA: 197.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.68
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate?

The IUPAC name of [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate (CID 137350435) is [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate.

What is the SMILES notation for [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate?

The canonical SMILES for [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate is [2H]CC(=O)O[C@@H]1[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])C(O[C@@H]2[C@@H](NC(C)=O)[C@@H](OCc3ccccc3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H]1C.

What is the InChIKey of [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate?

The InChIKey is NYNAJAXAALPXJQ-BXOCORJGSA-N. The full InChI is InChI=1S/C31H41NO15/c1-15-25(42-18(4)35)28(44-20(6)37)29(45-21(7)38)31(41-15)47-27-24(32-16(2)33)30(40-13-22-11-9-8-10-12-22)46-23(14-39-17(3)34)26(27)43-19(5)36/h8-12,15,23-31H,13-14H2,1-7H3,(H,32,33)/t15-,23+,24+,25-,26+,27+,28+,29+,30-,31?/m0/s1/i4D,6D,7D.

What are the key properties of [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate?

[(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate has a molecular weight of 670.68 g/mol, XLogP of 0.85, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate is sourced from PubChem (CID 137350435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).