[(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate

C49H46N4O9 — CID 146662783

About [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate

[(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate (PubChem CID 146662783) has the molecular formula C49H46N4O9 and a molecular weight of 834.93 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
• PubChem CID: 146662783
• Molecular Formula: C49H46N4O9
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.33
• IUPAC Name: [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
• SMILES: O=C(CCc1c[nH]c2ccccc12)OC1OC[C@@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C49H46N4O9/c54-43(21-17-30-25-50-38-13-5-1-9-34(30)38)59-42-29-58-49(62-46(57)24-20-33-28-53-41-16-8-4-12-37(33)41)48(61-45(56)23-19-32-27-52-40-15-7-3-11-36(32)40)47(42)60-44(55)22-18-31-26-51-39-14-6-2-10-35(31)39/h1-16,25-28,42,47-53H,17-24,29H2/t42-,47+,48-,49?/m1/s1
• InChIKey: PVCYPYUEPBQBSV-IPRMSTDMSA-N
• XLogP: 8.08
• TPSA: 177.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?

The IUPAC name of [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate (CID 146662783) is [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?

The canonical SMILES for [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OC1OC[C@@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12.

What is the InChIKey of [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?

The InChIKey is PVCYPYUEPBQBSV-IPRMSTDMSA-N. The full InChI is InChI=1S/C49H46N4O9/c54-43(21-17-30-25-50-38-13-5-1-9-34(30)38)59-42-29-58-49(62-46(57)24-20-33-28-53-41-16-8-4-12-37(33)41)48(61-45(56)23-19-32-27-52-40-15-7-3-11-36(32)40)47(42)60-44(55)22-18-31-26-51-39-14-6-2-10-35(31)39/h1-16,25-28,42,47-53H,17-24,29H2/t42-,47+,48-,49?/m1/s1.

What are the key properties of [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?

[(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 834.93 g/mol, XLogP of 8.08, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 146662783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).