prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C61H64N4O14 — CID 101206594

About prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 101206594) has the molecular formula C61H64N4O14 and a molecular weight of 1077.20 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 101206594
• Molecular Formula: C61H64N4O14
• Molecular Weight: 1077.20 g/mol
• Exact Mass: 1076.44
• IUPAC Name: prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: C=CCOC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1N=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C61H64N4O14/c1-2-31-71-58(68)49(63-61(69)76-37-48-46-29-17-15-27-44(46)45-28-16-18-30-47(45)48)38-75-59-52(64-65-62)55(53(67)50(32-66)77-59)79-60-57(74-36-43-25-13-6-14-26-43)56(73-35-42-23-11-5-12-24-42)54(72-34-41-21-9-4-10-22-41)51(78-60)39-70-33-40-19-7-3-8-20-40/h2-30,48-57,59-60,66-67H,1,31-39H2,(H,63,69)/t49-,50+,51+,52+,53-,54-,55+,56-,57+,59-,60-/m0/s1
• InChIKey: SMASVYYUCGRILS-APGCPYSBSA-N
• XLogP: 8.48
• TPSA: 227.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.20
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 101206594) is prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1N=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is SMASVYYUCGRILS-APGCPYSBSA-N. The full InChI is InChI=1S/C61H64N4O14/c1-2-31-71-58(68)49(63-61(69)76-37-48-46-29-17-15-27-44(46)45-28-16-18-30-47(45)48)38-75-59-52(64-65-62)55(53(67)50(32-66)77-59)79-60-57(74-36-43-25-13-6-14-26-43)56(73-35-42-23-11-5-12-24-42)54(72-34-41-21-9-4-10-22-41)51(78-60)39-70-33-40-19-7-3-8-20-40/h2-30,48-57,59-60,66-67H,1,31-39H2,(H,63,69)/t49-,50+,51+,52+,53-,54-,55+,56-,57+,59-,60-/m0/s1.

What are the key properties of prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 1077.20 g/mol, XLogP of 8.48, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 101206594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).