benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C37H57NO22 — CID 174010317

About benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 174010317) has the molecular formula C37H57NO22 and a molecular weight of 867.85 g/mol. Its IUPAC name is benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
• PubChem CID: 174010317
• Molecular Formula: C37H57NO22
• Molecular Weight: 867.85 g/mol
• Exact Mass: 867.34
• IUPAC Name: benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
• SMILES: CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(OC(C)C)C2O)C(CO)O[C@H]1OC1C(O)[C@H](O[C@@H]2C(CO)OC(C(=O)OCc3ccccc3)C(O)C2O)OC(CO)[C@@H]1O
• InChI: InChI=1S/C37H57NO22/c1-14(2)53-31-22(44)17(9-39)55-36(27(31)49)58-29-20(12-42)57-35(21(24(29)46)38-15(3)43)60-32-23(45)18(10-40)56-37(28(32)50)59-30-19(11-41)54-33(26(48)25(30)47)34(51)52-13-16-7-5-4-6-8-16/h4-8,14,17-33,35-37,39-42,44-50H,9-13H2,1-3H3,(H,38,43)/t17?,18?,19?,20?,21?,22-,23-,24?,25?,26?,27?,28?,29+,30+,31?,32?,33?,35-,36-,37-/m0/s1
• InChIKey: MFJIBRYPIUYNTK-JEPCYSDQSA-N
• XLogP: -6.38
• TPSA: 351.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.85
LogP ≤ 5	-6.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?

The IUPAC name of benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 174010317) is benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

What is the SMILES notation for benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?

The canonical SMILES for benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(OC(C)C)C2O)C(CO)O[C@H]1OC1C(O)[C@H](O[C@@H]2C(CO)OC(C(=O)OCc3ccccc3)C(O)C2O)OC(CO)[C@@H]1O.

What is the InChIKey of benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?

The InChIKey is MFJIBRYPIUYNTK-JEPCYSDQSA-N. The full InChI is InChI=1S/C37H57NO22/c1-14(2)53-31-22(44)17(9-39)55-36(27(31)49)58-29-20(12-42)57-35(21(24(29)46)38-15(3)43)60-32-23(45)18(10-40)56-37(28(32)50)59-30-19(11-41)54-33(26(48)25(30)47)34(51)52-13-16-7-5-4-6-8-16/h4-8,14,17-33,35-37,39-42,44-50H,9-13H2,1-3H3,(H,38,43)/t17?,18?,19?,20?,21?,22-,23-,24?,25?,26?,27?,28?,29+,30+,31?,32?,33?,35-,36-,37-/m0/s1.

What are the key properties of benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?

benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 867.85 g/mol, XLogP of -6.38, 16 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 174010317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).