(2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one

C37H68O8 — CID 162959216

About (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one

(2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one (PubChem CID 162959216) has the molecular formula C37H68O8 and a molecular weight of 640.94 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one
• PubChem CID: 162959216
• Molecular Formula: C37H68O8
• Molecular Weight: 640.94 g/mol
• Exact Mass: 640.49
• IUPAC Name: (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one
• SMILES: CCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@H](O)CCCCC[C@@H](O)CCCC[C@H](O)CCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1
• InChI: InChI=1S/C37H68O8/c1-3-4-5-6-7-8-9-12-22-33(41)35-24-25-36(45-35)34(42)23-13-10-11-17-30(38)18-14-15-19-31(39)20-16-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30-36,38-42H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34-,35+,36+/m1/s1
• InChIKey: IXSHKIWENQCBDU-ANHPSQLFSA-N
• XLogP: 6.81
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.94
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one?

The IUPAC name of (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one (CID 162959216) is (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one.

What is the SMILES notation for (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one?

The canonical SMILES for (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one is CCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@H](O)CCCCC[C@@H](O)CCCC[C@H](O)CCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1.

What is the InChIKey of (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one?

The InChIKey is IXSHKIWENQCBDU-ANHPSQLFSA-N. The full InChI is InChI=1S/C37H68O8/c1-3-4-5-6-7-8-9-12-22-33(41)35-24-25-36(45-35)34(42)23-13-10-11-17-30(38)18-14-15-19-31(39)20-16-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30-36,38-42H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34-,35+,36+/m1/s1.

What are the key properties of (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one?

(2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one has a molecular weight of 640.94 g/mol, XLogP of 6.81, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one is sourced from PubChem (CID 162959216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).