(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C58H58N2O20 — CID 102518777

About (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 102518777) has the molecular formula C58H58N2O20 and a molecular weight of 1103.10 g/mol. Its IUPAC name is (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• PubChem CID: 102518777
• Molecular Formula: C58H58N2O20
• Molecular Weight: 1103.10 g/mol
• Exact Mass: 1102.36
• IUPAC Name: (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
• InChI: InChI=1S/C58H58N2O20/c1-31(45(52(65)66)60-58(70)73-28-42-40-26-16-14-24-38(40)39-25-15-17-27-41(39)42)74-56-46(59-32(2)61)50(48(75-34(4)63)43(76-56)29-71-33(3)62)80-57-47(64)51(79-55(69)37-22-12-7-13-23-37)49(78-54(68)36-20-10-6-11-21-36)44(77-57)30-72-53(67)35-18-8-5-9-19-35/h5-27,31,42-51,56-57,64H,28-30H2,1-4H3,(H,59,61)(H,60,70)(H,65,66)/t31-,43-,44-,45+,46-,47-,48+,49-,50-,51-,56+,57+/m1/s1
• InChIKey: KULLOEUANYPNJG-FWTNFQETSA-N
• XLogP: 4.89
• TPSA: 293.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.10
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The IUPAC name of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 102518777) is (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O.

What is the InChIKey of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The InChIKey is KULLOEUANYPNJG-FWTNFQETSA-N. The full InChI is InChI=1S/C58H58N2O20/c1-31(45(52(65)66)60-58(70)73-28-42-40-26-16-14-24-38(40)39-25-15-17-27-41(39)42)74-56-46(59-32(2)61)50(48(75-34(4)63)43(76-56)29-71-33(3)62)80-57-47(64)51(79-55(69)37-22-12-7-13-23-37)49(78-54(68)36-20-10-6-11-21-36)44(77-57)30-72-53(67)35-18-8-5-9-19-35/h5-27,31,42-51,56-57,64H,28-30H2,1-4H3,(H,59,61)(H,60,70)(H,65,66)/t31-,43-,44-,45+,46-,47-,48+,49-,50-,51-,56+,57+/m1/s1.

What are the key properties of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 1103.10 g/mol, XLogP of 4.89, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 102518777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).