[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C42H57NO22 — CID 44518577

About [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 44518577) has the molecular formula C42H57NO22 and a molecular weight of 927.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 44518577
• Molecular Formula: C42H57NO22
• Molecular Weight: 927.90 g/mol
• Exact Mass: 927.34
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C42H57NO22/c1-19-32(56-22(4)46)36(58-24(6)48)38(60-26(8)50)41(55-19)65-35-31(43-20(2)44)40(52-10)62-29(17-53-16-28-14-12-11-13-15-28)33(35)64-42-39(61-27(9)51)37(59-25(7)49)34(57-23(5)47)30(63-42)18-54-21(3)45/h11-15,19,29-42H,16-18H2,1-10H3,(H,43,44)/t19-,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40+,41-,42-/m0/s1
• InChIKey: NINVQYXYOWRAGN-DJUIXMDYSA-N
• XLogP: 0.47
• TPSA: 277.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.90
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	1
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,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 44518577) is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is NINVQYXYOWRAGN-DJUIXMDYSA-N. The full InChI is InChI=1S/C42H57NO22/c1-19-32(56-22(4)46)36(58-24(6)48)38(60-26(8)50)41(55-19)65-35-31(43-20(2)44)40(52-10)62-29(17-53-16-28-14-12-11-13-15-28)33(35)64-42-39(61-27(9)51)37(59-25(7)49)34(57-23(5)47)30(63-42)18-54-21(3)45/h11-15,19,29-42H,16-18H2,1-10H3,(H,43,44)/t19-,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40+,41-,42-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 927.90 g/mol, XLogP of 0.47, 18 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 44518577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).