octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)

C84H168O44 — CID 173187500

About octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)

octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid) (PubChem CID 173187500) has the molecular formula C84H168O44 and a molecular weight of 1882.22 g/mol. Its IUPAC name is octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid).

Molecular Properties

• Compound Name: octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)
• PubChem CID: 173187500
• Molecular Formula: C84H168O44
• Molecular Weight: 1882.22 g/mol
• Exact Mass: 1881.09
• IUPAC Name: octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
• InChI: InChI=1S/2C18H36O2.8C6H12O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8*7-1-3(8)6-5(10)4(9)2-11-6/h2*2-17H2,1H3,(H,19,20);8*3-10H,1-2H2/t;;8*3-,4+,5-,6-/m..11111111/s1
• InChIKey: AGZSHPNBWZQUGM-NCNPBULASA-N
• XLogP: -7.65
• TPSA: 795.80 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 42
• Rotatable Bonds: 48
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.22
LogP ≤ 5	-7.65
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)?

The IUPAC name of octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid) (CID 173187500) is octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid).

What is the SMILES notation for octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)?

The canonical SMILES for octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.

What is the InChIKey of octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)?

The InChIKey is AGZSHPNBWZQUGM-NCNPBULASA-N. The full InChI is InChI=1S/2C18H36O2.8C6H12O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8*7-1-3(8)6-5(10)4(9)2-11-6/h2*2-17H2,1H3,(H,19,20);8*3-10H,1-2H2/t;;8*3-,4+,5-,6-/m..11111111/s1.

What are the key properties of octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)?

octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid) has a molecular weight of 1882.22 g/mol, XLogP of -7.65, 48 rotatable bonds, 34 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid) is sourced from PubChem (CID 173187500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).