2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid

C45H41N3O10 — CID 156653715

About 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid

2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid (PubChem CID 156653715) has the molecular formula C45H41N3O10 and a molecular weight of 783.83 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid
• PubChem CID: 156653715
• Molecular Formula: C45H41N3O10
• Molecular Weight: 783.83 g/mol
• Exact Mass: 783.28
• IUPAC Name: 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid
• SMILES: O=C(CCc1c[nH]c2ccccc12)O[C@@H]1[C@@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](Oc2ccccc2C(=O)O)OC[C@H]1OC(=O)CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C45H41N3O10/c49-39(20-17-27-23-46-34-13-5-1-9-30(27)34)55-38-26-54-45(56-37-16-8-4-12-33(37)44(52)53)43(58-41(51)22-19-29-25-48-36-15-7-3-11-32(29)36)42(38)57-40(50)21-18-28-24-47-35-14-6-2-10-31(28)35/h1-16,23-25,38,42-43,45-48H,17-22,26H2,(H,52,53)/t38-,42+,43-,45+/m1/s1
• InChIKey: LNJBQGHDVUJDAV-HTUUVGIOSA-N
• XLogP: 7.20
• TPSA: 182.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.83
LogP ≤ 5	7.20
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 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid?

The IUPAC name of 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid (CID 156653715) is 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid.

What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid?

The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid is O=C(CCc1c[nH]c2ccccc12)O[C@@H]1[C@@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](Oc2ccccc2C(=O)O)OC[C@H]1OC(=O)CCc1c[nH]c2ccccc12.

What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid?

The InChIKey is LNJBQGHDVUJDAV-HTUUVGIOSA-N. The full InChI is InChI=1S/C45H41N3O10/c49-39(20-17-27-23-46-34-13-5-1-9-30(27)34)55-38-26-54-45(56-37-16-8-4-12-33(37)44(52)53)43(58-41(51)22-19-29-25-48-36-15-7-3-11-32(29)36)42(38)57-40(50)21-18-28-24-47-35-14-6-2-10-31(28)35/h1-16,23-25,38,42-43,45-48H,17-22,26H2,(H,52,53)/t38-,42+,43-,45+/m1/s1.

What are the key properties of 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid?

2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid has a molecular weight of 783.83 g/mol, XLogP of 7.20, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 156653715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).