tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)

C68H136O18 — CID 159719467

About tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)

tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one) (PubChem CID 159719467) has the molecular formula C68H136O18 and a molecular weight of 1241.82 g/mol. Its IUPAC name is tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one).

Molecular Properties

• Compound Name: tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
• PubChem CID: 159719467
• Molecular Formula: C68H136O18
• Molecular Weight: 1241.82 g/mol
• Exact Mass: 1240.97
• IUPAC Name: tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
• SMILES: CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/3C18H36O2.2C7H14O6/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-3(9)5(11)7(13)6(12)4(10)2-8/h3*17H,3-16H2,1-2H3,(H,19,20);2*4-8,10-13H,2H2,1H3/t;;;2*4-,5+,6-,7-/m...11/s1
• InChIKey: MZVRTOTXAZSDRT-KCMGSBMCSA-N
• XLogP: 12.59
• TPSA: 348.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 55
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.82
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)?

The IUPAC name of tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one) (CID 159719467) is tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one).

What is the SMILES notation for tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)?

The canonical SMILES for tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one) is CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)?

The InChIKey is MZVRTOTXAZSDRT-KCMGSBMCSA-N. The full InChI is InChI=1S/3C18H36O2.2C7H14O6/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-3(9)5(11)7(13)6(12)4(10)2-8/h3*17H,3-16H2,1-2H3,(H,19,20);2*4-8,10-13H,2H2,1H3/t;;;2*4-,5+,6-,7-/m...11/s1.

What are the key properties of tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)?

tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one) has a molecular weight of 1241.82 g/mol, XLogP of 12.59, 55 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one) is sourced from PubChem (CID 159719467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).