(2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C42H48N4O20 — CID 10887529

About (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 10887529) has the molecular formula C42H48N4O20 and a molecular weight of 928.85 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 10887529
• Molecular Formula: C42H48N4O20
• Molecular Weight: 928.85 g/mol
• Exact Mass: 928.29
• IUPAC Name: (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](OC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)O[C@H](COC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C42H48N4O20/c1-19(47)56-17-31-34(60-21(3)49)36(66-41-38(63-24(6)52)37(62-23(5)51)35(61-22(4)50)32(65-41)18-57-20(2)48)33(45-46-43)40(64-31)58-16-30(39(53)54)44-42(55)59-15-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-14,29-38,40-41H,15-18H2,1-6H3,(H,44,55)(H,53,54)/t30-,31+,32+,33+,34-,35-,36+,37-,38+,40+,41-/m0/s1
• InChIKey: KZOUSGWAAHFQBN-SEJBJQRESA-N
• XLogP: 2.36
• TPSA: 319.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.85
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 10887529) is (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](OC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)O[C@H](COC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is KZOUSGWAAHFQBN-SEJBJQRESA-N. The full InChI is InChI=1S/C42H48N4O20/c1-19(47)56-17-31-34(60-21(3)49)36(66-41-38(63-24(6)52)37(62-23(5)51)35(61-22(4)50)32(65-41)18-57-20(2)48)33(45-46-43)40(64-31)58-16-30(39(53)54)44-42(55)59-15-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-14,29-38,40-41H,15-18H2,1-6H3,(H,44,55)(H,53,54)/t30-,31+,32+,33+,34-,35-,36+,37-,38+,40+,41-/m0/s1.

What are the key properties of (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 928.85 g/mol, XLogP of 2.36, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10887529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).