3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid

C47H82O11 — CID 138217344

About 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid (PubChem CID 138217344) has the molecular formula C47H82O11 and a molecular weight of 823.16 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid
• PubChem CID: 138217344
• Molecular Formula: C47H82O11
• Molecular Weight: 823.16 g/mol
• Exact Mass: 822.59
• IUPAC Name: 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H82O11/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)57-39(38-56-47-44(52)42(50)43(51)45(58-47)46(53)54)37-55-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42-45,47,50-52H,3-11,13,15-16,20,22-38H2,1-2H3,(H,53,54)/b14-12-,19-17-,21-18-
• InChIKey: NDDPCHRTRMOPQK-FSZVMMKHSA-N
• XLogP: 9.98
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.16
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid (CID 138217344) is 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid?

The InChIKey is NDDPCHRTRMOPQK-FSZVMMKHSA-N. The full InChI is InChI=1S/C47H82O11/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)57-39(38-56-47-44(52)42(50)43(51)45(58-47)46(53)54)37-55-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42-45,47,50-52H,3-11,13,15-16,20,22-38H2,1-2H3,(H,53,54)/b14-12-,19-17-,21-18-.

What are the key properties of 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid has a molecular weight of 823.16 g/mol, XLogP of 9.98, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 138217344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).