(2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one

C35H62O8 — CID 102149154

About (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one (PubChem CID 102149154) has the molecular formula C35H62O8 and a molecular weight of 610.87 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one
• PubChem CID: 102149154
• Molecular Formula: C35H62O8
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.44
• IUPAC Name: (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCC(=O)CC(O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(39)33-21-22-34(43-33)32(40)20-14-13-16-29(37)25-30(38)18-15-17-28(36)24-27-23-26(2)42-35(27)41/h23,26,28,30-34,36,38-40H,3-22,24-25H2,1-2H3/t26-,28+,30?,31-,32+,33-,34+/m0/s1
• InChIKey: UMUGAIJXYAHMPF-MFKXZZODSA-N
• XLogP: 6.24
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
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 (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one?

The IUPAC name of (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one (CID 102149154) is (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one.

What is the SMILES notation for (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one?

The canonical SMILES for (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCC(=O)CC(O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.

What is the InChIKey of (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one?

The InChIKey is UMUGAIJXYAHMPF-MFKXZZODSA-N. The full InChI is InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(39)33-21-22-34(43-33)32(40)20-14-13-16-29(37)25-30(38)18-15-17-28(36)24-27-23-26(2)42-35(27)41/h23,26,28,30-34,36,38-40H,3-22,24-25H2,1-2H3/t26-,28+,30?,31-,32+,33-,34+/m0/s1.

What are the key properties of (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one?

(2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one has a molecular weight of 610.87 g/mol, XLogP of 6.24, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2H-furan-5-one is sourced from PubChem (CID 102149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).