(2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid

C50H46N4O11 — CID 146662836

About (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid (PubChem CID 146662836) has the molecular formula C50H46N4O11 and a molecular weight of 878.94 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid
• PubChem CID: 146662836
• Molecular Formula: C50H46N4O11
• Molecular Weight: 878.94 g/mol
• Exact Mass: 878.32
• IUPAC Name: (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid
• SMILES: O=C(CCc1c[nH]c2ccccc12)OC1O[C@H](C(=O)O)[C@@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H]1OC(=O)CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C50H46N4O11/c55-41(21-17-29-25-51-37-13-5-1-9-33(29)37)61-45-46(62-42(56)22-18-30-26-52-38-14-6-2-10-34(30)38)48(63-43(57)23-19-31-27-53-39-15-7-3-11-35(31)39)50(65-47(45)49(59)60)64-44(58)24-20-32-28-54-40-16-8-4-12-36(32)40/h1-16,25-28,45-48,50-54H,17-24H2,(H,59,60)/t45-,46-,47-,48+,50?/m0/s1
• InChIKey: QMYLKHKEHAQKFQ-KMJGRNKCSA-N
• XLogP: 7.53
• TPSA: 214.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.94
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid (CID 146662836) is (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid is O=C(CCc1c[nH]c2ccccc12)OC1O[C@H](C(=O)O)[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 (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid?

The InChIKey is QMYLKHKEHAQKFQ-KMJGRNKCSA-N. The full InChI is InChI=1S/C50H46N4O11/c55-41(21-17-29-25-51-37-13-5-1-9-33(29)37)61-45-46(62-42(56)22-18-30-26-52-38-14-6-2-10-34(30)38)48(63-43(57)23-19-31-27-53-39-15-7-3-11-35(31)39)50(65-47(45)49(59)60)64-44(58)24-20-32-28-54-40-16-8-4-12-36(32)40/h1-16,25-28,45-48,50-54H,17-24H2,(H,59,60)/t45-,46-,47-,48+,50?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid has a molecular weight of 878.94 g/mol, XLogP of 7.53, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid is sourced from PubChem (CID 146662836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).