[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C38H47N3O18S — CID 51350345

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 51350345) has the molecular formula C38H47N3O18S and a molecular weight of 865.86 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 51350345
• Molecular Formula: C38H47N3O18S
• Molecular Weight: 865.86 g/mol
• Exact Mass: 865.26
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Sc3nc4ccccc4nc3N3CCOCC3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C38H47N3O18S/c1-18(42)50-16-27-29(52-20(3)44)31(53-21(4)45)33(55-23(6)47)37(57-27)59-30-28(17-51-19(2)43)58-38(34(56-24(7)48)32(30)54-22(5)46)60-36-35(41-12-14-49-15-13-41)39-25-10-8-9-11-26(25)40-36/h8-11,27-34,37-38H,12-17H2,1-7H3/t27-,28-,29+,30-,31+,32+,33-,34-,37+,38+/m1/s1
• InChIKey: RAGQQHOIGZCBJR-JZLFBMPSSA-N
• XLogP: 1.18
• TPSA: 250.04 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.86
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 51350345) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-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](OC(C)=O)[C@H](Sc3nc4ccccc4nc3N3CCOCC3)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,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is RAGQQHOIGZCBJR-JZLFBMPSSA-N. The full InChI is InChI=1S/C38H47N3O18S/c1-18(42)50-16-27-29(52-20(3)44)31(53-21(4)45)33(55-23(6)47)37(57-27)59-30-28(17-51-19(2)43)58-38(34(56-24(7)48)32(30)54-22(5)46)60-36-35(41-12-14-49-15-13-41)39-25-10-8-9-11-26(25)40-36/h8-11,27-34,37-38H,12-17H2,1-7H3/t27-,28-,29+,30-,31+,32+,33-,34-,37+,38+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 865.86 g/mol, XLogP of 1.18, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 51350345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).