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

C49H46N4O9 — CID 146458159

IUPAC[(3R,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
SMILESO=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
InChIInChI=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
InChIKeyPVCYPYUEPBQBSV-LTWWANORSA-N
MW834.93 g/mol
LogP8.08
Rot. Bonds16

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

[(3R,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate (PubChem CID 146458159) has the molecular formula C49H46N4O9 and a molecular weight of 834.93 g/mol. Its IUPAC name is [(3R,4R,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,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
PubChem CID146458159
Molecular FormulaC49H46N4O9
Molecular Weight834.93 g/mol
Exact Mass834.33
IUPAC Name[(3R,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
SMILESO=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
InChIInChI=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
InChIKeyPVCYPYUEPBQBSV-LTWWANORSA-N
XLogP8.08
TPSA177.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,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,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate (CID 146458159) is [(3R,4R,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,4R,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,4R,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,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is PVCYPYUEPBQBSV-LTWWANORSA-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,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate?
[(3R,4R,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,4R,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 146458159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).