[(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C43H76O12S — CID 134769602

About [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134769602) has the molecular formula C43H76O12S and a molecular weight of 817.14 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134769602
• Molecular Formula: C43H76O12S
• Molecular Weight: 817.14 g/mol
• Exact Mass: 816.51
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C43H76O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(45)54-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)33-52-38(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,22,24,36-37,40-43,46-48H,3-13,15,19-21,23,25-35H2,1-2H3,(H,49,50,51)/b16-14+,18-17+,24-22+/t36-,37-,40-,41?,42?,43+/m1/s1
• InChIKey: UBWPUNFCVYYSSV-QVIAPEQNSA-N
• XLogP: 8.22
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.14
LogP ≤ 5	8.22
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-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134769602) is [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is UBWPUNFCVYYSSV-QVIAPEQNSA-N. The full InChI is InChI=1S/C43H76O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(45)54-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)33-52-38(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,22,24,36-37,40-43,46-48H,3-13,15,19-21,23,25-35H2,1-2H3,(H,49,50,51)/b16-14+,18-17+,24-22+/t36-,37-,40-,41?,42?,43+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 817.14 g/mol, XLogP of 8.22, 35 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-9-enoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134769602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).