[(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

C43H77O12S- — CID 172675794

About [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

[(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (PubChem CID 172675794) has the molecular formula C43H77O12S- and a molecular weight of 818.14 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
• PubChem CID: 172675794
• Molecular Formula: C43H77O12S-
• Molecular Weight: 818.14 g/mol
• Exact Mass: 817.51
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H78O12S/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/h11,13,17-18,36-37,40-43,46-48H,3-10,12,14-16,19-35H2,1-2H3,(H,49,50,51)/p-1/b13-11-,18-17-/t36-,37-,40-,41+,42-,43+/m1/s1
• InChIKey: WELNTIVSBRLQJU-CLEXQGMPSA-M
• XLogP: 8.11
• TPSA: 188.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.14
LogP ≤ 5	8.11
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (CID 172675794) is [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

The InChIKey is WELNTIVSBRLQJU-CLEXQGMPSA-M. The full InChI is InChI=1S/C43H78O12S/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/h11,13,17-18,36-37,40-43,46-48H,3-10,12,14-16,19-35H2,1-2H3,(H,49,50,51)/p-1/b13-11-,18-17-/t36-,37-,40-,41+,42-,43+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?

[(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 818.14 g/mol, XLogP of 8.11, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 172675794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).