[(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C44H72O12S — CID 134771680

About [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134771680) has the molecular formula C44H72O12S and a molecular weight of 825.11 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134771680
• Molecular Formula: C44H72O12S
• Molecular Weight: 825.11 g/mol
• Exact Mass: 824.47
• IUPAC Name: [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C44H72O12S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(45)53-34-37(35-54-44-43(49)42(48)41(47)38(56-44)36-57(50,51)52)55-40(46)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,27,29,37-38,41-44,47-49H,3-4,6,8-10,12,14-16,19,24-26,28,30-36H2,1-2H3,(H,50,51,52)/b7-5+,13-11+,18-17+,22-21+,23-20+,29-27+/t37?,38-,41-,42?,43?,44+/m1/s1
• InChIKey: UUENHSDRIVPILA-SRSZNOGMSA-N
• XLogP: 7.94
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.11
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134771680) is [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is UUENHSDRIVPILA-SRSZNOGMSA-N. The full InChI is InChI=1S/C44H72O12S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(45)53-34-37(35-54-44-43(49)42(48)41(47)38(56-44)36-57(50,51)52)55-40(46)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,27,29,37-38,41-44,47-49H,3-4,6,8-10,12,14-16,19,24-26,28,30-36H2,1-2H3,(H,50,51,52)/b7-5+,13-11+,18-17+,22-21+,23-20+,29-27+/t37?,38-,41-,42?,43?,44+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 825.11 g/mol, XLogP of 7.94, 33 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134771680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).