[4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid

C75H140O14S — CID 139585684

About [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid

[4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 139585684) has the molecular formula C75H140O14S and a molecular weight of 1298.00 g/mol. Its IUPAC name is [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 139585684
• Molecular Formula: C75H140O14S
• Molecular Weight: 1298.00 g/mol
• Exact Mass: 1297.00
• IUPAC Name: [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H140O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h33-34,66-67,72-75,80H,5-32,35-65H2,1-4H3,(H,81,82,83)/b34-33-
• InChIKey: UXARMGCJBBHBIG-YHZPTAEISA-N
• XLogP: 20.74
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 67
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.00
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid (CID 139585684) is [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is UXARMGCJBBHBIG-YHZPTAEISA-N. The full InChI is InChI=1S/C75H140O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h33-34,66-67,72-75,80H,5-32,35-65H2,1-4H3,(H,81,82,83)/b34-33-.

What are the key properties of [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid?

[4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 1298.00 g/mol, XLogP of 20.74, 67 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-di(hexadecanoyloxy)-6-[2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 139585684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).