[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate

C39H76O8 — CID 129460770

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate (PubChem CID 129460770) has the molecular formula C39H76O8 and a molecular weight of 673.03 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate
• PubChem CID: 129460770
• Molecular Formula: C39H76O8
• Molecular Weight: 673.03 g/mol
• Exact Mass: 672.55
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate
• SMILES: CCCCCCCCCCCCCCC[C@H](O)[C@@H](C(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)CCCCCCCCCCCC
• InChI: InChI=1S/C39H76O8/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32(40)34(31(3)28-26-24-22-20-16-14-12-10-8-6-2)38(44)46-30-33-35(41)36(42)37(43)39(45-4)47-33/h31-37,39-43H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37-,39+/m1/s1
• InChIKey: UKYOLTYTIVIWAL-TVNPMHNPSA-N
• XLogP: 8.39
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.03
LogP ≤ 5	8.39
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 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate (CID 129460770) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate is CCCCCCCCCCCCCCC[C@H](O)[C@@H](C(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)CCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate?

The InChIKey is UKYOLTYTIVIWAL-TVNPMHNPSA-N. The full InChI is InChI=1S/C39H76O8/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32(40)34(31(3)28-26-24-22-20-16-14-12-10-8-6-2)38(44)46-30-33-35(41)36(42)37(43)39(45-4)47-33/h31-37,39-43H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37-,39+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate has a molecular weight of 673.03 g/mol, XLogP of 8.39, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate is sourced from PubChem (CID 129460770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).