[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

C43H80O13S — CID 101042128

About [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 101042128) has the molecular formula C43H80O13S and a molecular weight of 837.17 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 101042128
• Molecular Formula: C43H80O13S
• Molecular Weight: 837.17 g/mol
• Exact Mass: 836.53
• IUPAC Name: [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H80O13S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(56-43)35-54-57(49,50)51)55-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51)/b18-17-/t36-,37-,40-,41+,42-,43+/m1/s1
• InChIKey: LIUOZHSBSKWSTA-PPEXIWMNSA-N
• XLogP: 8.60
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.17
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (CID 101042128) is [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is LIUOZHSBSKWSTA-PPEXIWMNSA-N. The full InChI is InChI=1S/C43H80O13S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(56-43)35-54-57(49,50)51)55-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51)/b18-17-/t36-,37-,40-,41+,42-,43+/m1/s1.

What are the key properties of [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 837.17 g/mol, XLogP of 8.60, 38 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 101042128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).