(2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one

C37H66O7 — CID 162922575

About (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one (PubChem CID 162922575) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
• PubChem CID: 162922575
• Molecular Formula: C37H66O7
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.48
• IUPAC Name: (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
• SMILES: CCCCCCCCCCCCC=CCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC(O)CCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33(40)35-25-26-36(44-35)34(41)24-19-22-31(38)20-17-18-21-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/t29-,31?,32+,33+,34+,35+,36+/m0/s1
• InChIKey: UUZBYINALGBPKL-HJMUGZSYSA-N
• XLogP: 7.62
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?

The IUPAC name of (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one (CID 162922575) is (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one.

What is the SMILES notation for (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?

The canonical SMILES for (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one is CCCCCCCCCCCCC=CCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC(O)CCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.

What is the InChIKey of (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?

The InChIKey is UUZBYINALGBPKL-HJMUGZSYSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33(40)35-25-26-36(44-35)34(41)24-19-22-31(38)20-17-18-21-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/t29-,31?,32+,33+,34+,35+,36+/m0/s1.

What are the key properties of (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?

(2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one has a molecular weight of 622.93 g/mol, XLogP of 7.62, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one is sourced from PubChem (CID 162922575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).