sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

C45H85NaO12S — CID 23719635

About sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (PubChem CID 23719635) has the molecular formula C45H85NaO12S and a molecular weight of 873.22 g/mol. Its IUPAC name is sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
• PubChem CID: 23719635
• Molecular Formula: C45H85NaO12S
• Molecular Weight: 873.22 g/mol
• Exact Mass: 872.57
• IUPAC Name: sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-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)CCCCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C45H86O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h38-39,42-45,48-50H,3-37H2,1-2H3,(H,51,52,53);/q;+1/p-1/t38?,39-,42-,43+,44-,45+;/m1./s1
• InChIKey: ZJZCMDVKJVQZOK-FYHOLELHSA-M
• XLogP: 6.34
• TPSA: 188.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.22
LogP ≤ 5	6.34
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-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

The IUPAC name of sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (CID 23719635) is sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

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

The canonical SMILES for sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-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)CCCCCCCCCCCCCCCCC.[Na+].

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

The InChIKey is ZJZCMDVKJVQZOK-FYHOLELHSA-M. The full InChI is InChI=1S/C45H86O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h38-39,42-45,48-50H,3-37H2,1-2H3,(H,51,52,53);/q;+1/p-1/t38?,39-,42-,43+,44-,45+;/m1./s1.

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

sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 873.22 g/mol, XLogP of 6.34, 40 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-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 23719635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).