[3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C47H88O12S — CID 138190299

About [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 138190299) has the molecular formula C47H88O12S and a molecular weight of 877.28 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 138190299
• Molecular Formula: C47H88O12S
• Molecular Weight: 877.28 g/mol
• Exact Mass: 876.60
• IUPAC Name: [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C47H88O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(48)56-37-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)58-43(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,40-41,44-47,50-52H,3-19,21,23-39H2,1-2H3,(H,53,54,55)/b22-20-
• InChIKey: JXDREXFTUHJBNX-XDOYNYLZSA-N
• XLogP: 10.23
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.28
LogP ≤ 5	10.23
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 [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 138190299) is [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is JXDREXFTUHJBNX-XDOYNYLZSA-N. The full InChI is InChI=1S/C47H88O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(48)56-37-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)58-43(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,40-41,44-47,50-52H,3-19,21,23-39H2,1-2H3,(H,53,54,55)/b22-20-.

What are the key properties of [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 877.28 g/mol, XLogP of 10.23, 41 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138190299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).