sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

C43H81NaO12S — CID 101054759

About sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (PubChem CID 101054759) has the molecular formula C43H81NaO12S and a molecular weight of 845.17 g/mol. Its IUPAC name is sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
• PubChem CID: 101054759
• Molecular Formula: C43H81NaO12S
• Molecular Weight: 845.17 g/mol
• Exact Mass: 844.53
• IUPAC Name: sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C43H82O12S.Na/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(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2;/h36-37,40-43,46-48H,3-35H2,1-2H3,(H,49,50,51);/q;+1/p-1/t36?,37-,40-,41+,42-,43+;/m1./s1
• InChIKey: DVOYHCBQDCECEJ-NDEDUEGDSA-M
• XLogP: 5.56
• TPSA: 188.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.17
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

The IUPAC name of sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (CID 101054759) is sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

What is the SMILES notation for sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

The canonical SMILES for sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

The InChIKey is DVOYHCBQDCECEJ-NDEDUEGDSA-M. The full InChI is InChI=1S/C43H82O12S.Na/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(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2;/h36-37,40-43,46-48H,3-35H2,1-2H3,(H,49,50,51);/q;+1/p-1/t36?,37-,40-,41+,42-,43+;/m1./s1.

What are the key properties of sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 845.17 g/mol, XLogP of 5.56, 38 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 101054759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).